Methyl 1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carboxylate
PubChem CID: 5319669
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| 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 1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HOXPWZTVWIBECM-UHFFFAOYSA-N |
| Fcsp3 | 0.6875 |
| Logs | -5.273 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.283 |
| Compound Name | Methyl 1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carboxylate |
| 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 | -3.8719691999999992 |
| Inchi | InChI=1S/C16H24O2/c1-10(2)12-6-8-14(16(17)18-4)13-7-5-11(3)15(13)9-12/h11-12,15H,1,5-9H2,2-4H3 |
| Smiles | CC1CCC2=C(CCC(CC12)C(=C)C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients