2-oxononanoic acid

• ChemBase ID: 248596
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C(=O)CCCCCCC)O
• Canonical SMILES: CCCCCCCC(=O)C(=O)O
• InChI: InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)
• InChIKey: SHDOPXQMNJDYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxononanoic acid
• IUPAC Traditional name: 2-oxononanoic acid
• Synonyms: 2-oxononanoic acid

Database IDs

• MDL Number: MFCD00090783
• PubChem SID: 164304506
• PubChem CID: 259793

CALCULATED PROPERTIES

• Acid pKa: 3.8162904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3027796
• LogD (pH = 7.4): -0.26557738
• Log P: 2.989253
• Molar Refractivity: 45.6216 cm^3
• Polarizability: 17.917889 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%