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beta-Terpinene

PubChem CID: 66841

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Compound Synonyms beta-Terpinene, p-Mentha-1(7),3-diene, b-terpinene, 99-84-3, Cyclohexene, 4-methylene-1-(1-methylethyl)-, .beta.-Terpinen, .beta.-Terpinene, DV74J5RW4Y, CHEBI:59159, 4-methylene-1-(1-methylethyl)cyclohexene, UNII-DV74J5RW4Y, Beta terpinene, beta -terpinene, EINECS 202-793-0, 1-isopropyl-4-methylenecyclohex-1-ene, 4-methylidene-1-propan-2-ylcyclohexene, menthadiene-1(7),3, Epitope ID:123899, DTXSID60243931, 1-Isopropyl-4-methylenecyclohexene, 1-Isopropyl-4-methylene-1-cyclohexene, 1-Isopropyl-4-methylene-1-cyclohexene #, 4-methylidene-1-(propan-2-yl)cyclohexene, 4-methylene-1-(1-methylethenyl)cyclohexane, 4-Methylene-1-(1-methylethyl)-Cyclohexene, NS00041510, 4-methylidene-1-(propan-2-yl)cyclohex-1-ene, Q23057921
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 CC1CCCCC1
Np Classifier Class Monocyclic monoterpenoids
Deep Smiles C=CCCC=CC6))CC)C
Heavy Atom Count 10.0
Classyfire Class Prenol lipids
Description Constituent of Juniper and Myrica gale (bog myrtle) oils The terpinenes are three isomeric hydrocarbons that are classified as terpenes. They each have the same molecular formula and carbon framework, but they differ in the position of carbon-carbon double bonds. alpha-Terpinene has been isolated from cardamom and marjoram oils, and from other natural sources. beta-Terpinene has no known natural source, but has been prepared synthetically from sabinene. gamma-Terpinene is natural and has been isolated from a variety of plant sources. beta-Terpinene is found in many foods, some of which are cumin, fruits, pot marjoram, and sweet basil.
Scaffold Graph Node Level CC1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 161.0
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-methylidene-1-propan-2-ylcyclohexene
Prediction Hob 1.0
Class Olefins
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.8
Superclass Hydrocarbons
Subclass Cyclic olefins
Gsk 4 400 Rule True
Molecular Formula C10H16
Scaffold Graph Node Bond Level C=C1CC=CCC1
Prediction Swissadme 0.0
Inchi Key SCWPFSIZUZUCCE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -3.143
Rotatable Bond Count 1.0
Logd 3.247
Synonyms &beta, -terpinene, 1-Isopropyl-4-methylene-1-cyclohexene, 1-Isopropyl-4-methylenecyclohexene, 4-Methylene-1-(1-methylethyl)-cyclohexene, 4-Methylene-1-(1-methylethyl)cyclohexene, b-Terpinene, beta -Terpinene, beta-Terpinene, Cyclohexene, 4-methylene-1-(1-methylethyl)-, P-Mentha-1(7),3-diene, Menthadiene-1(7),3, p-Mentha-1(7),3-diene, Β-terpinene, gamma-Terpinene, 1,4-P-Menthadiene, alpha-Terpinene, beta-terpinene, terpinene, beta, terpinene,beta-, β-terpinen, β-terpinene
Substituent Name Cycloalkene, Aliphatic homomonocyclic compound
Esol Class Soluble
Functional Groups C=C(C)C, CC=C(C)C
Compound Name beta-Terpinene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 136.125
Formal Charge 0.0
Monoisotopic Mass 136.125
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 136.23
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.3511756
Inchi InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3
Smiles CC(C)C1=CCC(=C)CC1
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Menthane monoterpenoids
Np Classifier Superclass Monoterpenoids

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