Molecule ID: 11363

IUPAC Name: 1-phenylpropane-1,2-dione

Description: The molecule is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.

SMILES: CC(=O)C(=O)c1ccccc1

SELFIES: [C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3

Molecular Properties:
- Polar Surface Area: 34.1 Ų
- LogP: 1.7