Carvyl acetate
PubChem CID: 7335
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| Compound Synonyms | CARVYL ACETATE, 97-42-7, Carveol acetate, (-)-Carvyl acetate, p-Mentha-6,8-dien-2-ol, acetate, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, p-Mentha-1(6),8-dien-2-yl acetate, l-Carvyl acetate, 1-p-Mentha-6(8,9)-dien-2-yl acetate, 2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-EN-1-YL ACETATE, EINECS 202-580-2, (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate, BRN 2330666, DTXSID3024738, 2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl acetate, DTXCID904738, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, 1-06-00-00061 (Beilstein Handbook Reference), 1205-42-1, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R,5R)-rel-, 5-isopropenyl-2-methylcyclohex-2-en-1-yl acetate, trans-Carveyl acetate, CAS-97-42-7, (1R,5R)-carvyl acetate, (1S,5R)-carvyl acetate, Carvyl acetate E, , CARVEYL ACETATE, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate #, SCHEMBL347350, 6-Acetoxy-p-menta-1,8-diene, 6-Acetoxy-p-mentha-1,8-diene, CHEMBL1351619, FEMA 2250, CHEBI:230156, Tox21_201728, Tox21_303105, MFCD00001559, AKOS015912485, NCGC00091401-01, NCGC00091401-02, NCGC00256971-01, NCGC00259277-01, NS00012782, (-)-Carvyl acetate, mixture of cis and trans, G75079, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate, SR-01000481252, Q4686651, SR-01000481252-1, 2-METHYL-5-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-OL, ACETATE |
|---|---|
| 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 | CC=O)OCCCCC=C6C))))C=C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. Carvyl acetate is found in wild celery, caraway, and peppermint. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P16050, Q16236, Q9R1A7, P51449, P10275 |
| Iupac Name | (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT210, NPT792 |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTHRBOFHFYZBRJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.606 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.69 |
| Synonyms | 1-p-Mentha-6(8,9)-dien-2-yl acetate, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, 2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl acetate, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate, 5-isopropenyl-2-methylcyclohex-2-en-1-yl acetate, 6-Acetoxy-p-menta-1,8-diene, Carveol acetate, Carvyl acetate, FEMA 2250, p-Mentha-1(6),8-dien-2-yl acetate, p-Mentha-6,8-dien-2-ol, acetate, Carvyl acetic acid, 1-P-Mentha-6(8,9)-dien-2-yl acetate, 5-Isopropenyl-2-methylcyclohex-2-en-1-yl acetate, 6-Acetoxy-P-menta-1,8-diene, P-Mentha-1(6),8-dien-2-yl acetate, P-Mentha-6,8-dien-2-ol, acetate, 2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetic acid, carveol acetate, carvyl acetate, carvyl acetate i, carvyl acetate ii |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Carvyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| 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 |
| Esol | -3.1711987999999995 |
| Inchi | InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3 |
| Smiles | CC1=CCC(CC1OC(=O)C)C(=C)C |
| Nring | 1.0 |
| 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
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