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Bicyclo(3.1.0)hexan-2-one, 5-(1-methylethyl)-

PubChem CID: 92784

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Compound Synonyms Sabinaketone, Sabina ketone, 5-Isopropylbicyclo[3.1.0]hexan-2-one, 513-20-2, Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)-, 5-Isopropylbicyclo(3.1.0)hexan-2-one, EINECS 208-153-7, 5-(propan-2-yl)bicyclo[3.1.0]hexan-2-one, DTXSID80883414, Bicyclo(3.1.0)hexan-2-one, 5-(1-methylethyl)-, 5-isopropyl-bicyclo[3.1.0]hexan-2-one, Bicyclo[3.1.0]hexan-2-one, 5-isopropyl-, 5-(1-Methylethyl)-Bicyclo(3.1.0)hexan-2-one, 5-(1-Methylethyl)-Bicyclo[3.1.0]hexan-2-one, Sabine ketone, 5-propan-2-ylbicyclo[3.1.0]hexan-2-one, SCHEMBL11518938, CHEBI:188423, DTXCID901022945, NS00043578, 5-(1-methylethyl)bicyclo[3.1.0]hexan-2-one, EN300-7356750, 5-(1-Methylethyl)bicyclo[3.1.0]hexan-2-one, 9CI
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC12
Np Classifier Class Thujane monoterpenoids
Deep Smiles O=CCCCC5C3))CC)C
Heavy Atom Count 10.0
Classyfire Class Organooxygen compounds
Description Constituent of various plant subspecies including Artemisia species, Daucus carota (carrot). 5-Isopropylbicyclo[3.1.0]hexan-2-one is found in herbs and spices and root vegetables.
Scaffold Graph Node Level OC1CCC2CC12
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 183.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-propan-2-ylbicyclo[3.1.0]hexan-2-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.6
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C9H14O
Scaffold Graph Node Bond Level O=C1CCC2CC12
Prediction Swissadme 0.0
Inchi Key MDDYCNAAAZKNAJ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8888888888888888
Logs -1.72
Rotatable Bond Count 1.0
Logd 1.083
Synonyms 5-(1-Methylethyl)-bicyclo(3.1.0)hexan-2-one, 5-(1-Methylethyl)-bicyclo[3.1.0]hexan-2-one, 5-(1-Methylethyl)bicyclo[3.1.0]hexan-2-one, 9CI, 5-Isopropyl-bicyclo[3.1.0]hexan-2-one, 5-Isopropylbicyclo(3.1.0)hexan-2-one, Bicyclo(3.1.0)hexan-2-one, 5-(1-methylethyl)-, Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)-, Bicyclo[3.1.0]hexan-2-one, 5-isopropyl-, Sabina ketone, Sabinaketone, Sabine ketone, 5-(1-Methylethyl)bicyclo[3.1.0]hexan-2-one, 9ci, 5-isopropylbicyclo(3.1.0)Hexan-2-one, sabina ketone, sabinaketone
Esol Class Very soluble
Functional Groups CC(C)=O
Compound Name Bicyclo(3.1.0)hexan-2-one, 5-(1-methylethyl)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 138.104
Formal Charge 0.0
Monoisotopic Mass 138.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 138.21
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 -1.6704019999999995
Inchi InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3
Smiles CC(C)C12CCC(=O)C1C2
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Ketones
Np Classifier Superclass Monoterpenoids

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