Ethyl 18-iodooctadecanoate

CAS Number: 100018-96-0
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CCOC(CCCCCCCCCCCCCCCCCI)=O
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: none
Formula
C20H39O2I
Molecular Weight
438.428
Drug-likeness
-31.232
CAS
100018-96-0
InChI key
OSWFHHOVGRYNAB-UHFFFAOYSA-N
SMILES
CCOC(CCCCCCCCCCCCCCCCCI)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100018-96-0
Molecule Name Ethyl 18-iodooctadecanoate
Molecular Formula C20H39O2I
SMILES CCOC(CCCCCCCCCCCCCCCCCI)=O
InChI InChI=1S/C20H39IO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h2-19H2,1H3
InChI Key OSWFHHOVGRYNAB-UHFFFAOYSA-N
CanonicalSyTyLFy ef976dc761411f2c
TotalMolweight 438.428
Molecular Weight 438.428
MonoisotopicMass 438.199478
CLogP 8.4182
CLogS -5.331
H Acceptors 2
TotalSurfaceArea 327.47
Relative PSA 0.070358
PolarSurfaceArea 26.3
Drug-likeness -31.232
Mutagenic high
Tumorigenic high
Reproductive Effective none
Irritant none
Nasty Functions prim. alkyl-bromide/iodide
Shape Index 0.95652
Molecula Flexibility 0.52779
Molecular Complexity 0.42063
Fragments 1
Non HAtoms 23
NonCHAtoms 3
Electronegative Atoms 3
Rotatable Bond 19
Sp3Atoms 20

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