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Caryophyllene,alpha + beta mixt.

PubChem CID: 5354499

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Compound Synonyms Caryophyllene, E-.beta.-caryophyllene, .beta.-Caryophyllene, (-), CHEBI:63191, NSC11906, (A+/-)-caryophyllene, (+)(E)-Caryophyllene, (E)-.beta.-Caryophylene, NPNUFJAVOOONJE-IZZDOVSWSA-N, 87-44-5, CARYOPHYLLENE ,ALPHA + BETA MIXT., 8-Methylene-4,11-(trimethyl)bicyclo[7.2.0]undec-4-ene, Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-, (E)-(1R,9S)-(-)-, Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-8-methylene-, (E)-(1R,9S)-(-)-, Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9S*)]-
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Isotope Atom Count 0.0
Molecular Complexity 293.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (4E)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Prediction Hob 1.0
Xlogp 4.4
Molecular Formula C15H24
Prediction Swissadme 0.0
Inchi Key NPNUFJAVOOONJE-IZZDOVSWSA-N
Fcsp3 0.7333333333333333
Logs -6.147
Rotatable Bond Count 0.0
Logd 4.721
Compound Name Caryophyllene,alpha + beta mixt.
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
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -3.8664133999999994
Inchi InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+
Smiles C/C/1=C\CCC(=C)C2CC(C2CC1)(C)C
Nring 2.0
Defined Bond Stereocenter Count 1.0