7-methyldecanoic acid

• ChemBase ID: 182227
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: C(=O)(O)CCCCCC(CCC)C
• Canonical SMILES: CCCC(CCCCCC(=O)O)C
• InChI: InChI=1S/C11H22O2/c1-3-7-10(2)8-5-4-6-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
• InChIKey: YEHCRJVIRISVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyldecanoic acid
• IUPAC Traditional name: 7-methyldecanoic acid

Database IDs

• PubChem SID: 164238137
• PubChem CID: 4639668

CALCULATED PROPERTIES

• Acid pKa: 5.002084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2588449
• LogD (pH = 7.4): 1.5074904
• Log P: 3.87619
• Molar Refractivity: 54.0262 cm^3
• Polarizability: 21.497852 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds