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alpha-Camphorene

PubChem CID: 101750

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Compound Synonyms alpha-Camphorene, p-Camphorene, 532-87-6, Dimyrcene, Paracamphorene, para-camphorene, 5RJO31754N, Cyclohexene, 4-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-, .ALPHA.-CAMPHORENE, 4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methylpent-3-enyl)cyclohexene, DTXSID0052172, 4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-enyl)cyclohexene, 4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene, Cyclohexene, 4-(5-methyl-1-methylene-4-hexen-1-yl)-1-(4-methyl-3-penten-1-yl)-, ALVASOL, 4-(5-METHYL-1-METHYLENE-4-HEXEN-1-YL)-1-(4-METHYL-3-PENTEN-1-YL)CYCLOHEXENE, UNII-5RJO31754N, Camphorene, p-, EINECS 208-546-3, 4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohexene, DTXCID0030742, CHEBI:191730, DB-286454, NS00012075, Q27262782, 1,5-Heptadiene, 6-methyl-2-[4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl]-, 4-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)cyclohexene, 4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-enyl)cyclohex-1-ene, 4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)cyclohexene, 9CI
Ghose Rule False
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, Prenylbisabolane diterpenoids
Deep Smiles CC=CCCC=CCCCC6))C=C)CCC=CC)C)))))))))))))C
Heavy Atom Count 20.0
Classyfire Class Prenol lipids
Description Constituent of Humulus lupulus (hops) and Cymbopogon citratus (West Indian lemongrass). alpha-Camphorene is found in lemon grass, alcoholic beverages, and herbs and spices.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 396.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-enyl)cyclohexene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.1
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C20H32
Scaffold Graph Node Bond Level C1=CCCCC1
Prediction Swissadme 0.0
Inchi Key GJYJYFHBOBUTBY-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6
Logs -6.607
Rotatable Bond Count 7.0
State Solid
Logd 5.173
Synonyms 4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)cyclohexene, 9CI, Alpha-camphorene, Dimyrcene, p-Camphorene, Paracamphorene, a-Camphorene, Α-camphorene, 4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)cyclohexene, 9ci, 1(2->3)-abeo-3-hydroxy-20(29)-lupene-2,28-dioic acid, Emmolic acid, 16-Hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylate, Ceanothic acid, Ceanothate, P-Camphorene, alpha camphorene, alpha-camphorene, dimyrcene, p-camphorene, α-camphorene
Esol Class Moderately soluble
Functional Groups C=C(C)C, CC=C(C)C
Compound Name alpha-Camphorene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 272.25
Formal Charge 0.0
Monoisotopic Mass 272.25
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 272.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -5.5214512000000004
Inchi InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3
Smiles CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids, Diterpenoids

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