icosanedioic acid

• ChemBase ID: 303645
• Molecular Formular: C20H38O4
• Molecular Mass: 342.51332
• Monoisotopic Mass: 342.2770097
• SMILES: C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)
• InChIKey: JJOJFIHJIRWASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosanedioic acid
• IUPAC Traditional name: eicosanedioic acid
• Synonyms: Eicosanedioic acid; 1,18-Octadecanedicarboxylic acid; 1,18-十八烷二羧酸

Database IDs

• CAS Number: 2424-92-2
• MDL Number: MFCD00059627

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4030046
• LogD (pH = 7.4): 1.8847345
• Log P: 6.714616
• Molar Refractivity: 97.153 cm^3
• Polarizability: 38.58668 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 127°C

Safety Information

• TSCA Listed: 是