(2-(Henicos-12-enyl)-5H-oxazol-4-ylidene)dimethylene di(docos-13-enoate)

CAS Number: 94107-47-8

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CCCCCCCC/C=C/CCCCCCCCCCCC(OCC1(COC(CCCCCCCCCCC/C=C/CCCCCCCC)=O)N=C(CCCCCCCCCCC/C=C/CCCCCCCC)OC1)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C70H129NO5

Molecular Weight

1064.8

Drug-likeness

-31.7

CAS

94107-47-8

InChI key

SGMFRIBMQCRZKU-UHFFFAOYSA-N

SMILES

CCCCCCCC/C=C/CCCCCCCCCCCC(OCC1(COC(CCCCCCCCCCC/C=C/CCCCCCCC)=O)N=C(CCCCCCCCCCC/C=C/CCCCCCCC)OC1)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	94107-47-8
Molecule Name	(2-(Henicos-12-enyl)-5H-oxazol-4-ylidene)dimethylene di(docos-13-enoate)
Molecular Formula	C70H129NO5
SMILES	CCCCCCCC/C=C/CCCCCCCCCCCC(OCC1(COC(CCCCCCCCCCC/C=C/CCCCCCCC)=O)N=C(CCCCCCCCCCC/C=C/CCCCCCCC)OC1)=O
InChI	InChI=1S/C70H129NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67-71-70(64-74-67,65-75-68(72)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-76-69(73)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24
InChI Key	SGMFRIBMQCRZKU-UHFFFAOYSA-N
CanonicalSyTyLFy	5b3c8deb6cec3b11
TotalMolweight	1064.8
Molecular Weight	1064.8
MonoisotopicMass	1063.98707
CLogP	26.001
CLogS	-16.598
H Acceptors	6
TotalSurfaceArea	999.48
Relative PSA	0.067625
PolarSurfaceArea	74.19
Drug-likeness	-31.7
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.64474
Molecula Flexibility	0.5675
Molecular Complexity	0.7659
Fragments	1
Non HAtoms	76
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	63
Rings Closures	1
Small Rings	1
Sp3Atoms	64
Symmetricatoms	25

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ