Methyl aciphyllate
PubChem CID: 565540
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| Compound Synonyms | Methyl aciphyllate, QOMUQZTZDWFQPT-UHFFFAOYSA-N, Methyl 2-(3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl)acrylate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOMUQZTZDWFQPT-UHFFFAOYSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.792 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.923 |
| Compound Name | Methyl aciphyllate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4687691999999997 |
| Inchi | InChI=1S/C16H24O2/c1-10-5-7-13(12(3)16(17)18-4)9-15-11(2)6-8-14(10)15/h10,13-14H,3,5-9H2,1-2,4H3 |
| Smiles | CC1CCC(CC2=C(CCC12)C)C(=C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients