Molecule ID: 31246

IUPAC Name: heptan-4-one

Description: The molecule is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane.

SMILES: CCCC(=O)CCC

SELFIES: [C][C][C][C][=Branch1][C][=O][C][C][C]

InChI: InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 1.6