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beta-Humulene

PubChem CID: 21159064

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Compound Synonyms beta-Humulene, 1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene, (1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene, 116-04-1, 1,4,4-trimethyl-8-methylene-cycloundeca-1,5-diene, b-Humulene, 1,4,4-Trimethyl-8-methylene-(E,E)-1,5-Cycloundecadiene
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 CC1CCCCCCCCCC1
Np Classifier Class Humulane sesquiterpenoids
Deep Smiles C=CCCC/C=CCC/C=CC%11)))C)C))))/C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Constituent of hops. beta-Humulene is found in many foods, some of which are lemon, guava, spearmint, and wild celery.
Scaffold Graph Node Level CC1CCCCCCCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 276.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C=C1CC=CCCC=CCCC1
Prediction Swissadme 0.0
Inchi Key HAVYZKHVTLAPDZ-PRUKLFJYSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -4.01
Rotatable Bond Count 0.0
State Solid
Logd 4.094
Synonyms (E,E)-1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene, 1,4,4-Trimethyl-8-methylene-(e,e)-1,5-cycloundecadiene, 1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene, 1,5-Cycloundecadiene, 1,4,4-trimethyl-8-methylene-, (E,E)-, b-Humulene, beta-Humulene, Β-humulene, (e,e)-1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene, beta humulene, beta-humulene, β-humulene, β-humuleneb
Esol Class Moderately soluble
Functional Groups C/C=C(C)C, C/C=CC, C=C(C)C
Compound Name beta-Humulene
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 0.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.124713399999999
Inchi InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10-
Smiles C/C/1=C/CC(/C=C\CC(=C)CCC1)(C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

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