octadecanedioic acid

• ChemBase ID: 87288
• Molecular Formular: C18H34O4
• Molecular Mass: 314.46016
• Monoisotopic Mass: 314.24570957
• SMILES: OC(=O)CCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
• InChIKey: BNJOQKFENDDGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecanedioic acid
• IUPAC Traditional name: octadecanedioic acid
• Synonyms: Octadecane-1,18-dicarboxylic acid; Octadecanedioic acid

Database IDs

• CAS Number: 871-70-5
• PubChem SID: 162074399
• PubChem CID: 70095

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5138674
• LogD (pH = 7.4): 0.99559724
• Log P: 5.8254786
• Molar Refractivity: 87.951 cm^3
• Polarizability: 34.90816 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%