Molecule ID: 20348793

IUPAC Name: (Z)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoic acid

Description: The molecule is a member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. It has a role as a human urinary metabolite. It is a member of 1,4-naphthoquinones and a monocarboxylic acid.

SMILES: CC1=C(C/C=C(/C)CCC(=O)O)C(=O)c2ccccc2C1=O

SELFIES: [C][C][=C][Branch1][=C][C][/C][=C][Branch1][C][/C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O]

InChI: InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7-

Molecular Properties:
- Polar Surface Area: 71.4 Ų
- LogP: 3.2