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Perillyl acetate

PubChem CID: 61780

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Compound Synonyms Perillyl acetate, Perilla acetate, 15111-96-3, Dihydrocuminyl acetate, p-Mentha-1,8-dien-7-yl acetate, 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate, Menthadien-7-carbinyl acetate, p-Mentha-1,8-dien-7-ol, acetate, (4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate, 1,8-P-Menthadien-7-yl acetate, EINECS 239-162-4, FEMA No. 3561, 4-(1-Methylvinyl)cyclohex-1-ene-1-methyl acetate, 4-Isopropenyl-1-cyclohexene carbinyl acetate, UNII-7P95D01XYJ, DIHYDRO CUMINYL ACETATE, 7P95D01XYJ, 4-(1-Methylethenyl)-1-cyclohexene-1-methyl acetate, Perilla alcohol, acetate, (4-Isopropenyl-1-cyclohexen-1-yl)methyl acetate, 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, 1-acetate, DTXSID4051740, FEMA 3561, [4-(PROP-1-EN-2-YL)CYCLOHEX-1-EN-1-YL]METHYL ACETATE, Cyclohex-1-ene-1-methanol-4-(1-methylethenyl)-acetate, P-MENTHA-1,8-DIEN-7-YL ACETATE [FHFI], (+/-)-P-MENTHA-1,8-DIEN-7-YL ACETATE, 4-ISOPROPENYL-1-CYCLOHEXENE CARBINOL ACETATE, P-MENTHA-1,8-DIEN-7-YL ACETATE, (+/-)-, (4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methyl acetate, 4-(1-METHYLVINYL)CYCLOHEX-1-ENE-1-METHYLACETATE, (4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methyl acetic acid, [4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl acetic acid, Perillyl acetic acid, SCHEMBL1302136, DTXCID0030295, 1,8-para-Menthadien-7-yl acetate, AKOS006274505, 4-i-propenylcyclohex-1-enylmethyl acetate, NS00013011
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)OCC=CCCCC6))C=C)C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Description Flavouring ingredient. Perillyl acetate is found in sunflower.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 263.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.7
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 WTXBCFKGCNWPLS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5833333333333334
Logs -4.419
Rotatable Bond Count 4.0
Logd 4.651
Synonyms (4-Isopropenyl-1-cyclohexen-1-yl)methyl acetate, 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, 1-acetate, 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate, 1,8-P-Menthadien-7-yl acetate, 4-(1-Methylethenyl)-1-cyclohexene-1-methyl acetate, 4-(1-Methylvinyl)cyclohex-1-ene-1-methyl acetate, 4-Isopropenyl-1-cyclohexene carbinyl acetate, Cyclohex-1-ene-1-methanol-4-(1-methylethenyl)-acetate, Dihydrocuminyl acetate, FEMA 3561, Menthadien-7-carbinyl acetate, p-Mentha-1,8-dien-7-ol, acetate, p-Mentha-1,8-dien-7-yl acetate, Perilla acetate, Perillyl acetate, Perillyl acetic acid, P-Mentha-1,8-dien-7-ol, acetate, P-Mentha-1,8-dien-7-yl acetate, [4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl acetic acid, perilla acetate, perillaacetate, perillyl acetate, perillyl acetate &lt, 0.1
Substituent Name Menthane monoterpenoid, Monocyclic monoterpenoid, Acetate salt, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound
Esol Class Soluble
Functional Groups C=C(C)C, CC=C(C)C, COC(C)=O
Compound Name Perillyl 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 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.1366987999999996
Inchi InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3
Smiles CC(=C)C1CCC(=CC1)COC(=O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Menthane monoterpenoids
Np Classifier Superclass Monoterpenoids

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