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1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-

PubChem CID: 10581

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Compound Synonyms .alpha.-Pyronene, 514-94-3, 1,5,5,6-TETRAMETHYL-1,3-CYCLOHEXADIENE, 1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-, alpha-Pyronene, 1,5,5,6-tetramethylcyclohexa-1,3-diene, DTXSID90965715, AKOS006275463, 1,5,5,6-Tetramethyl-1,3-cyclohexadiene #
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 10.0
Description Alpha-pyronene, also known as α-pyronene, is a member of the class of compounds known as branched unsaturated hydrocarbons. Branched unsaturated hydrocarbons are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Alpha-pyronene can be found in dill, which makes alpha-pyronene a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 182.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,5,5,6-tetramethylcyclohexa-1,3-diene
Prediction Hob 1.0
Class Unsaturated hydrocarbons
Xlogp 3.3
Superclass Hydrocarbons
Subclass Branched unsaturated hydrocarbons
Molecular Formula C10H16
Prediction Swissadme 0.0
Inchi Key LKNRSUKTEIJIAS-UHFFFAOYSA-N
Fcsp3 0.6
Logs -3.984
Rotatable Bond Count 0.0
Logd 3.321
Synonyms a-Pyronene, Α-pyronene
Compound Name 1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-
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
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Esol -2.7573756000000005
Inchi InChI=1S/C10H16/c1-8-6-5-7-10(3,4)9(8)2/h5-7,9H,1-4H3
Smiles CC1C(=CC=CC1(C)C)C
Nring 1.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Branched unsaturated hydrocarbons