10-methyloctadecanoic acid

• ChemBase ID: 130050
• Molecular Formular: C19H38O2
• Molecular Mass: 298.50382
• Monoisotopic Mass: 298.28718046
• SMILES: O=C(O)CCCCCCCCC(C)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(CCCCCCCCC(=O)O)C
• InChI: InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
• InChIKey: BEOUGZFCUMNGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyloctadecanoic acid
• IUPAC Traditional name: tuberculostearic acid
• Synonyms: 10-Methylstearic acid; Tuberculostearic acid

Database IDs

• CAS Number: 542-47-2
• PubChem SID: 162224335
• PubChem CID: 65037
• Chemspider ID: 58549
• Wikipedia Title: Tuberculostearic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7769337
• LogD (pH = 7.4): 5.0177984
• Log P: 7.4327393
• Molar Refractivity: 90.8342 cm^3
• Polarizability: 36.247723 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false