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(E,E)-1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene

PubChem CID: 5318102

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Compound Synonyms beta-Humulene, .beta.-Humulene, 116-04-1, (E,E)-1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene, (4E,8E)-beta-humulene, UNII-KK0W1K5Z3S, KK0W1K5Z3S, (1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene, 1,5-Cycloundecadiene, 1,4,4-trimethyl-8-methylene-, (1E,5E)-, (1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene, 1,5-Cycloundecadiene, 1,4,4-trimethyl-8-methylene-, (E,E)-, (1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene (4E,8E)-humula-4,8,11-triene, beta -Humulene, .BETA.-HUMULENE [MI], CHEBI:49312, HAVYZKHVTLAPDZ-PPGMXFKZSA-N, DTXSID101019015, (4E,8E)-humula-4,8,11-triene, LMPR0103110005, beta-Humulene, technical, >=90% (GC), 1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene #, Q27121617
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Isotope Atom Count 0.0
Molecular Complexity 276.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Prediction Hob 1.0
Xlogp 4.8
Molecular Formula C15H24
Prediction Swissadme 0.0
Inchi Key HAVYZKHVTLAPDZ-PPGMXFKZSA-N
Fcsp3 0.6
Logs -5.397
Rotatable Bond Count 0.0
Logd 4.479
Compound Name (E,E)-1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene
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 0.0
Total Bond Stereocenter Count 2.0
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
Defined Bond Stereocenter Count 2.0