8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid

• ChemBase ID: 182519
• Molecular Formular: C17H26O4S
• Molecular Mass: 326.45094
• Monoisotopic Mass: 326.15518031
• SMILES: s1c(ccc1CCCCCCCC(=O)O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCc1ccc(s1)CCCCC(=O)O
• InChI: InChI=1S/C17H26O4S/c18-16(19)10-5-3-1-2-4-8-14-12-13-15(22-14)9-6-7-11-17(20)21/h12-13H,1-11H2,(H,18,19)(H,20,21)
• InChIKey: RBSQUDBHEKLHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
• IUPAC Traditional name: 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid

Database IDs

• PubChem SID: 164238429
• PubChem CID: 4270643

CALCULATED PROPERTIES

• Acid pKa: 5.0178185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.516101
• LogD (pH = 7.4): 1.2198461
• Log P: 5.2951813
• Molar Refractivity: 87.0642 cm^3
• Polarizability: 33.82192 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds