(Z)-alpha-Bisabolene
PubChem CID: 5352653
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| Compound Synonyms | (Z)-alpha-Bisabolene, cis-alpha-Bisabolene, 29837-07-8, alpha-Bisabolene, cis-.alpha.-Bisabolene, (E)-.alpha.-bisabolene, (Z)-.alpha.-Bisabolene, .alpha.-Bisabolene (Z), 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (Z)-, CHEBI:49241, Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (Z)-, Cyclohexene, 4-((1Z)-1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-, (9Z)-bisabola-4,7(11),9-triene, 1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene, 4-[(1Z)-1,5-Dimethyl-1,4-hexadienyl]-1-methyl-1-cyclohexene, (9Z)-bisabola-4,7(11),9-triene 4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene, .alpha.-Bisabolene, 4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene, Cyclohexene, 4-[(1Z)-1,5-dimethyl-1,4-hexadien-1-yl]-1-methyl-, 6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene, trans-.alpha.-Bisabolene, bisabola-4,7(11),9-triene, 1-methyl-4-((2Z)-6-methylhepta-2,5-dien-2-yl)cyclohexene, 4-((1Z)-1,5-Dimethyl-1,4-hexadienyl)-1-methyl-1-cyclohexene, 4-((1Z)-1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene, a-Limene, a-Bisabolene?, (9Z)-bisabola-4,7(11),9-triene 4-((1Z)-1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene, alpha-Bisabolene (Z), (S,Z)-a-Bisabolene, 2,7,10-Bisabolatriene, 4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene, 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (E)-, FEMA 3331, DTXSID601037278, LMPR0103060006, Q27121555, 4-(1,5-Dimethyl-1,4-hexadienyl)-1-methyl-cyclohexene, 1-methyl-4-(1,5-dimethyl-(z)-1,4-hexadienyl)-cyclohexene, 1-Methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohex-1-ene, 4-(1,5-Dimethyl-1,4-hexadien-1-yl)-1-methyl-Cyclohexene, (Z)-1-Methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohex-1-ene, 4-(1,5-Dimethyl-1,4-hexadienyl)-1-methylcyclohexene, 9CI, 4-[(1Z)-1,5-dimethyl-hexa-1,4-dienyl]-1-methyl-cyclohexene, 4-((1Z)-1,5-Dimethyl-1,4-hexadien-1-yl)-1-methyl-cyclohexene, 4-[(1E)-1,5-Dimethyl-1,4-hexadienyl]-1-methyl-1-cyclohexene, Cyclohexene, 4-[(1E)-1,5-dimethyl-1,4-hexadienyl]-1-methyl- |
|---|---|
| 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=CCCCC=CC6))C)))))/C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of oil of Opoponax. (S,Z)-2,7,10-Bisabolatriene is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHBUQBJHSRGZNF-AUWJEWJLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -5.458 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.634 |
| Synonyms | 4-(1,5-Dimethyl-1,4-hexadien-1-yl)-1-methyl-cyclohexene, 4-(1,5-Dimethyl-1,4-hexadienyl)-1-methyl-cyclohexene, cis-alpha-Bisabolene, cis-a-Bisabolene, cis-Α-bisabolene, 1,8,12-Bisabolatriene, 4-(1,5-Dimethyl-1,4-hexadienyl)-1-methylcyclohexene, 9ci, 4-(1,5-Dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene, 6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene, a-Bisabolene?, a-Limene, alpha-Bisabolene, Bisabola-4,7(11),9-triene, FEMA 3331, (Z)-a-Bisabolene, (Z)-Α-bisabolene, (2)-α-bisabolene, (z )-α-bisabolene, (z)- α -bisabolene, (z)- α-bisabolene, (z)-alpha-bisabolene, (z)-α- bisabolene, (z)-α-bisabolene, (z)-α-bisabolene2, alpha-bisabolene, cis- α -bisabolene, cis-alpha-bisabolene, z-α-bisabolen,, z-α-bisabolene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C |
| Compound Name | (Z)-alpha-Bisabolene |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| 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 |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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