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(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate

PubChem CID: 61262

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Compound Synonyms Myrtenyl acetate, 35670-93-0, EINECS 252-663-2, Fema 3765, DTXSID20862526, (6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate, (6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl acetate, {6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL}METHYL ACETATE, Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (+/-)-Myrtenyl acetate, SCHEMBL112577, DTXCID00811274, (-)-Myrtenyl acetate, >=95%, (-)-Myrtenyl acetate, analytical standard, NS00013019, 252-663-2
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 C1CC2CC(C1)C2
Np Classifier Class Pinane monoterpenoids
Deep Smiles CC=O)OCC=CCCCC6C4C)C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Description Isolated from valerian (Valeriana officinalis). (-)-Myrtenyl acetate is found in many foods, some of which are spearmint, hyssop, fats and oils, and tea.
Scaffold Graph Node Level C1CC2CC(C1)C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 289.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl acetate
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.2
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C12H18O2
Scaffold Graph Node Bond Level C1=CC2CC(C1)C2
Prediction Swissadme 1.0
Inchi Key BKATZVAUANSCKN-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -3.631
Rotatable Bond Count 3.0
Logd 3.172
Synonyms (-)-Myrtenyl acetate, Myrtenyl acetate, (±)-myrtenyl acetic acid, {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetic acid, (-)-Myrtenyl acetic acid, myrtenyl acetate, myrtenyl acetate, myrtenyl acetate*
Esol Class Soluble
Functional Groups CC=C(C)C, COC(C)=O
Compound Name (6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl 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 homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.2341988
Inchi InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3
Smiles CC(=O)OCC1=CCC2CC1C2(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Bicyclic monoterpenoids
Np Classifier Superclass Monoterpenoids

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