Isodihydrocarveol acetate
PubChem CID: 1268040
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| Compound Synonyms | Isodihydrocarveol acetate, iso-Dihydrocarvyl acetate, IP0S4DXY8J, (+/-)-Isodihydrocarveol acetate, UNII-IP0S4DXY8J, Isodihydrocarveol acetate, (+/-)-, 220329-20-4, DTXSID90176501, Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R,2R,5S)-rel-, Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,2R,5S)-rel-, DTXCID8098992, TUSIZTVSUSBSQI-WCQGTBRESA-N, Q27280831 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUSIZTVSUSBSQI-WCQGTBRESA-N |
| Fcsp3 | 0.75 |
| Logs | -2.697 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.27 |
| Compound Name | Isodihydrocarveol acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2403979999999994 |
| Inchi | InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@@H]1OC(=O)C)C(=C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients