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4,4-Dimethylpent-2-enal

PubChem CID: 5362894

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Compound Synonyms 4,4-Dimethylpent-2-enal, 22597-46-2, SCHEMBL1785357, (2E)-4,4-dimethylpent-2-enal, (E)-4,4-dimethyl-pent-2-enal, (2E)-4,4-Dimethyl-2-pentenal #, AKOS006309612, EN300-1246745
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Deep Smiles O=C/C=C/CC)C)C
Heavy Atom Count 8.0
Classyfire Class Organooxygen compounds
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 95.4
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-4,4-dimethylpent-2-enal
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.9
Gsk 4 400 Rule True
Molecular Formula C7H12O
Inchi Key JZJVARRPMMVFRQ-SNAWJCMRSA-N
Silicos It Class Soluble
Rotatable Bond Count 2.0
Synonyms 4,4-dimethyl-2-pentenal
Esol Class Very soluble
Functional Groups C/C=C/C=O
Compound Name 4,4-Dimethylpent-2-enal
Exact Mass 112.089
Formal Charge 0.0
Monoisotopic Mass 112.089
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 112.17
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h4-6H,1-3H3/b5-4+
Smiles CC(C)(C)/C=C/C=O
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Fatty acyls

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