1-(3,8-Dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone
PubChem CID: 5316877
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| Compound Synonyms | SCHEMBL4260984, 2,8-Dimethyl-5-acetyl-bicyclo[5,3,0] decadiene-1,8, CHEBI:228978, 1-(3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C14H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLXMQOKUFPBVGV-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.977 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.857 |
| Compound Name | 1-(3,8-Dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1621406 |
| Inchi | InChI=1S/C14H20O/c1-9-4-6-12(11(3)15)8-14-10(2)5-7-13(9)14/h5,12,14H,4,6-8H2,1-3H3 |
| Smiles | CC1=C2CC=C(C2CC(CC1)C(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients