Carvyl propionate, (+/-)-
PubChem CID: 7336
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| Compound Synonyms | Carvyl propionate, 97-45-0, Carvyl propioate, Carveol propionate, l-Carvyl propionate, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, propanoate, p-MENTHA-6,8-DIEN-2-OL, PROPIONATE, p-Mentha-1(6),8-dien-2-yl propionate, p-Mentha-6,8-dien-2-yl propionate, (-)-Carvyl propioate, l-p-Mentha-6,8(9)-dien-2-yl propionate, 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoate, 2-Methyl-5-(1-methylethenyl)-2-cyclohexenyl propanoate, Carvyl propionate, (+/-)-, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, propionate, DTXSID30861702, TW615E88E9, 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propionate, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-propanoate, (-)-Carvyl propionate, FEMA No. 2251, EINECS 202-583-9, BRN 2526499, UNII-TW615E88E9, AI3-26372, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl propionate #, SCHEMBL891525, FEMA 2251, DTXCID80810588, (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) propanoate, (-)-Carvyl propionate, >=97%, AKOS015913534, (-)-Carvyl propionate mixture of isomers, NS00012079, G84020, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl propionate, 2-Cyclohexen-1-ol,2-methyl-5-(1-methylethenyl)-,1-propanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCC=O)OCCCCC=C6C))))C=C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient with a sweet, fruity, minty taste |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) propanoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | DFVXNZOMAOGTBL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-Methyl-5-(1-methylethenyl)-2-cyclohexenyl propanoate, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl propionate, Carveol propionate, Carvyl propionate, FEMA 2251, p-Mentha-1(6),8-dien-2-yl propionate, p-Mentha-6,8-dien-2-ol, propionate, p-Mentha-6,8-dien-2-yl propionate, Carvyl propionic acid, P-Mentha-1(6),8-dien-2-yl propionate, P-Mentha-6,8-dien-2-ol, propionate, P-Mentha-6,8-dien-2-yl propionate, 2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoic acid, carvyl propionate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Carvyl propionate, (+/-)- |
| Kingdom | Organic compounds |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 |
| Smiles | CCC(=O)OC1CC(CC=C1C)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617