Molecule ID: 53468691

IUPAC Name: 3-methyl-2-(3-methylbutyl)-1-benzofuran-6-carboxylic acid

Description: The molecule is a sesquiterpenoid that is 1-benzofuran substituted by a methyl group at position 3, a 3-methylbutyl group at position 2 and a carboxy group at position 6. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of 1-benzofurans, a sesquiterpenoid and a monocarboxylic acid.

SMILES: Cc1c(CCC(C)C)oc2cc(C(=O)O)ccc12

SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][Branch1][C][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][P][Ring1][=Branch2]

InChI: InChI=1S/C15H18O3/c1-9(2)4-7-13-10(3)12-6-5-11(15(16)17)8-14(12)18-13/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)

Molecular Properties:
- Polar Surface Area: 50.4 Ų
- LogP: 4.2