Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, 1-acetate, (1R,3S,4S)-
PubChem CID: 108410
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| Compound Synonyms | 60031-93-8, Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, acetate, (1R,3S,4S)-, Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, 1-acetate, (1R,3S,4S)-, [4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate, elemol acetate, DTXSID20904399, DTXSID50276056, WVBWGEUOGUDKGD-UHFFFAOYSA-N, 22601-92-9, Cyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, 1-acetate, (1R,3S,4S)-, Cyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, acetate, (1R,3S,4S)- |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | WVBWGEUOGUDKGD-UHFFFAOYSA-N |
| Fcsp3 | 0.7058823529411765 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Elemol acetate, Elemyl acetate |
| Heavy Atom Count | 19.0 |
| Compound Name | Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, 1-acetate, (1R,3S,4S)- |
| Description | Elemol acetate, also known as elemol acetic acid, is a member of the class of compounds known as monocyclic monoterpenoids. Monocyclic monoterpenoids are monoterpenoids containing 1 ring in the isoprene chain. Elemol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Elemol acetate can be found in common grape, which makes elemol acetate a potential biomarker for the consumption of this food product. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methyl acetate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.4253358 |
| Inchi | InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3 |
| Smiles | CC(=C)C1C(C(CCC1(C)C=C)COC(=O)C)(C)C |
| Xlogp | 5.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H28O2 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all