Molecule ID: 23651872

IUPAC Name: 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid

Description: The molecule is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester.

SMILES: C=C(C(=O)O)C(CCCC(=O)OC)C(=O)OC

SELFIES: [C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C11H16O6/c1-7(10(13)14)8(11(15)17-3)5-4-6-9(12)16-2/h8H,1,4-6H2,2-3H3,(H,13,14)

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 0.8