2-(11-hydroxyundecyl)propanedioic acid

• ChemBase ID: 180920
• Molecular Formular: C14H26O5
• Molecular Mass: 274.35324
• Monoisotopic Mass: 274.17802393
• SMILES: C(C(=O)O)(C(=O)O)CCCCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCCCC(C(=O)O)C(=O)O
• InChI: InChI=1S/C14H26O5/c15-11-9-7-5-3-1-2-4-6-8-10-12(13(16)17)14(18)19/h12,15H,1-11H2,(H,16,17)(H,18,19)
• InChIKey: NYTODYIISRPSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(11-hydroxyundecyl)propanedioic acid
• IUPAC Traditional name: 2-(11-hydroxyundecyl)propanedioic acid

Database IDs

• PubChem SID: 164236830
• PubChem CID: 2859590

CALCULATED PROPERTIES

• Acid pKa: 2.4687822
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3001168
• LogD (pH = 7.4): -0.7134964
• Log P: 3.220877
• Molar Refractivity: 71.501 cm^3
• Polarizability: 28.21869 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds