2-propyloctanoic acid

• ChemBase ID: 111899
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCC(CCC)C(=O)O
• Canonical SMILES: CCCCCCC(C(=O)O)CCC
• InChI: InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
• InChIKey: YCYMCMYLORLIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyloctanoic acid
• IUPAC Traditional name: 2-propyloctanoic acid
• Synonyms: 2-PROPYLOCTANOIC ACID

Database IDs

• CAS Number: 185517-21-9
• PubChem SID: 162097140
• PubChem CID: 552716

CALCULATED PROPERTIES

• Polarizability: 21.497852 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 5.2351313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6790419
• LogD (pH = 7.4): 1.9826916
• Log P: 4.132157
• Molar Refractivity: 54.052097 cm^3

DETAILS

MP Biomedicals - 05221629

MP Biomedicals Rare Chemical collection