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3,7-Dimethylocta-1,3,6-Triene

PubChem CID: 18756

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Compound Synonyms beta-Ocimene, 13877-91-3, OCIMENE, 3,7-Dimethylocta-1,3,6-triene, b-Ocimene (>90%), CHEBI:10436, 1,3,6-Octatriene, 3,7-dimethyl-, ss-Ocimene (6CI), 3,7-Dimethyl-1,3,6-octatriene, DSSTox_CID_27051, DSSTox_RID_82069, DSSTox_GSID_47051, beta-Ocimene (>90per cent), CHEMBL3187449, DTXSID70274135, 3,7-Dimethyl-1,3,6-octatrien, Tox21_302304, AKOS024319240, NCGC00256046-01, NS00084838, E77940, Q27108635
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 10.0
Isotope Atom Count 0.0
Molecular Complexity 155.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q16236, Q03181
Iupac Name 3,7-dimethylocta-1,3,6-triene
Prediction Hob 1.0
Xlogp 4.3
Molecular Formula C10H16
Prediction Swissadme 0.0
Inchi Key IHPKGUQCSIINRJ-UHFFFAOYSA-N
Fcsp3 0.4
Logs -4.044
Rotatable Bond Count 3.0
Logd 3.372
Compound Name 3,7-Dimethylocta-1,3,6-Triene
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
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -3.1704755999999996
Inchi InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
Smiles CC(=CCC=C(C)C=C)C
Nring 0.0
Defined Bond Stereocenter Count 0.0