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(E)-alpha-bisabolene

PubChem CID: 5315468

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Compound Synonyms (E)-alpha-bisabolene, 25532-79-0, alpha-Bisabolene, 1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexene, alpha-(E)-Bisabolene, alpha-Bisabolen, .alpha.-Bisabolene, (9E)-bisabola-4,7(11),9-triene 4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene, trans-.alpha.-Bisabolene, 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (E)-, 6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene, bisabola-4,7(11),9-triene, CHEBI:49240, 4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene, 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, CHEBI:49242, DTXSID101037209, (9E)-bisabola-4,7(11),9-triene, LMPR0103060007, C19749, Q4032852, Q27121556, 1-Methyl-4-[(2E)-6-methyl-2,5-heptadien-2-yl]cyclohexene, 4-[(1E)-1,5-Dimethyl-1,4-hexadienyl]-1-methyl-1-cyclohexene #, 4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene, alpha-(E)-Bisabolene, trans-alpha-Bisabolene, Cyclohexene, 4-[(1E)-1,5-dimethyl-1,4-hexadien-1-yl]-1-methyl-, 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (E)- (8CI), Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (E)-, Cyclohexene, 4-[(1E)-1,5-dimethyl-1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Bisabolane sesquiterpenoids
Deep Smiles CC=CC/C=C/CCCC=CC6))C)))))C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 285.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.2
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=CCCCC1
Prediction Swissadme 0.0
Inchi Key YHBUQBJHSRGZNF-VGOFMYFVSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -5.873
Rotatable Bond Count 3.0
Logd 4.701
Synonyms (e)-alpha-bisabolene, trans-alpha-bisabolene, trans-α-bisabolene, α-bisabolen, α-bisabolene, α-bisabolene*
Esol Class Moderately soluble
Functional Groups C/C=C(/C)C, CC=C(C)C
Compound Name (E)-alpha-bisabolene
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -4.915813399999999
Inchi InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+
Smiles CC1=CCC(CC1)/C(=C/CC=C(C)C)/C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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