6-methyl-7-oxooctanoic acid

• ChemBase ID: 240528
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(O)CCCCC(C(=O)C)C
• Canonical SMILES: OC(=O)CCCCC(C(=O)C)C
• InChI: InChI=1S/C9H16O3/c1-7(8(2)10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
• InChIKey: WFGUTPGXNJPFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-7-oxooctanoic acid
• IUPAC Traditional name: 6-methyl-7-oxooctanoic acid
• Synonyms: 6-methyl-7-oxooctanoic acid

Database IDs

• MDL Number: MFCD20639044
• PubChem SID: 164296438
• PubChem CID: 71756573

CALCULATED PROPERTIES

• Acid pKa: 4.763193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9986279
• LogD (pH = 7.4): -0.7776493
• Log P: 1.8078349
• Molar Refractivity: 45.4656 cm^3
• Polarizability: 17.917889 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.02

Product Information

• Purity: 95%