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2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl acetate

PubChem CID: 162747

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Compound Synonyms Chrysanthenyl acetate, 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl acetate, 54324-99-1, (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) acetate, cis-Chrysanthenol acetate, (E)-Chrysanthenyl acetate, DTXSID90969394, UASZOTVHPVEMQR-UHFFFAOYSA-N, (4,7,7-trimethyl-6-bicyclo[3.1.1]hept-3-enyl) acetate, Bicyclo(3.1.1)hept-2-en-6-ol, 2,7,7-trimethyl-, acetate, (1R,5S,6R)-2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl acetate, Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, 6-acetate, (1R,5S,6R)-, Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, acetate, (1.alpha.,5.alpha.,6.alpha.)-
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)OCCCC=CC6C6C)C)))C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2CC(C1)C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 301.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C12H18O2
Scaffold Graph Node Bond Level C1=CC2CC(C1)C2
Prediction Swissadme 1.0
Inchi Key UASZOTVHPVEMQR-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -3.65
Rotatable Bond Count 2.0
Logd 2.795
Synonyms chrysanthenol, cis, acetate, chrysanthenyl acetate
Esol Class Soluble
Functional Groups CC=C(C)C, COC(C)=O
Compound Name 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl acetate
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 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.3362988
Inchi InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3
Smiles CC1=CCC2C(C1C2(C)C)OC(=O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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