2-Cyclohexen-1-one-4-carboxylic acid, 4-(3,7-dimethyl-2,6-octadien-1-yl)-3-methyl-, ethyl ester, (E)-
PubChem CID: 5374864
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| Compound Synonyms | VNMYXSABFRPRAN-MHWRWJLKSA-N, Ethyl 1-[(2E)-3,7-dimethyl-2,6-octadienyl]-2-methyl-4-oxo-2-cyclohexene-1-carboxylate #, 2-Cyclohexen-1-one-4-carboxylic acid, 4-(3,7-dimethyl-2,6-octadien-1-yl)-3-methyl-, ethyl ester, (E)- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNMYXSABFRPRAN-MHWRWJLKSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.948 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.521 |
| Compound Name | 2-Cyclohexen-1-one-4-carboxylic acid, 4-(3,7-dimethyl-2,6-octadien-1-yl)-3-methyl-, ethyl ester, (E)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.045833399999999 |
| Inchi | InChI=1S/C20H30O3/c1-6-23-19(22)20(13-11-18(21)14-17(20)5)12-10-16(4)9-7-8-15(2)3/h8,10,14H,6-7,9,11-13H2,1-5H3/b16-10+ |
| Smiles | CCOC(=O)C1(CCC(=O)C=C1C)C/C=C(\C)/CCC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients