3-(2-oxocyclododecyl)propanoic acid

• ChemBase ID: 79429
• Molecular Formular: C15H26O3
• Molecular Mass: 254.36514
• Monoisotopic Mass: 254.18819469
• SMILES: O=C1C(CCC(=O)O)CCCCCCCCCC1
• Canonical SMILES: OC(=O)CCC1CCCCCCCCCCC1=O
• InChI: InChI=1S/C15H26O3/c16-14-10-8-6-4-2-1-3-5-7-9-13(14)11-12-15(17)18/h13H,1-12H2,(H,17,18)
• InChIKey: ZWJHEHCSBAMCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxocyclododecyl)propanoic acid
• IUPAC Traditional name: 3-(2-oxocyclododecyl)propanoic acid
• Synonyms: 3-(2-oxocyclododecyl)propanoic acid

Database IDs

• CAS Number: 22575-75-3
• MDL Number: MFCD00180246
• PubChem SID: 162044192
• PubChem CID: 2775083

CALCULATED PROPERTIES

• Acid pKa: 4.7759967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.469056
• LogD (pH = 7.4): 1.693343
• Log P: 4.267488
• Molar Refractivity: 71.2953 cm^3
• Polarizability: 28.213366 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%