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)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C17H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVBWGEUOGUDKGD-UHFFFAOYSA-N |
| Fcsp3 | 0.7058823529411765 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Elemol acetate, Elemyl acetate |
| Compound Name | Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, 1-acetate, (1R,3S,4S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 264.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all