Chemical : (2-methyl-3-propanoyloxypropyl) propanoate
Casrn : 54932-83-1 |
MolName : (2-methyl-3-propanoyloxypropyl) propanoate |
MolecularFormula : C10H18O4 |
Smiles : CCC(OCC(C)COC(CC)=O)=O |
InChI : InChI=1S/C10H18O4/c1-4-9(11)13-6-8(3)7-14-10(12)5-2/h8H,4-7H2,1-3H3 |
InChIK : LCHSSYJMPNSABL-UHFFFAOYSA-N |
CanonicalSyTyLFy : 27b76ce5d6b1ca25 |
TotalMolweight : 202.249 |
Molweight : 202.249 |
MonoisotopicMass : 202.12051 |
CLogP : 1.6745 |
CLogS : -1.76 |
H Acceptors : 4 |
TotalSurfaceArea : 173.32 |
Relative PSA : 0.26587 |
PolarSurfaceArea : 52.6 |
Druglikeness : 0.87759 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.78571 |
Molecula Flexibility : 0.68705 |
Molecular Complexity : 0.49074 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 8 |
Sp3Atoms : 10 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |