2,2-dimethyldodecanoic acid

• ChemBase ID: 243560
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: C(=O)(C(CCCCCCCCCC)(C)C)O
• Canonical SMILES: CCCCCCCCCCC(C(=O)O)(C)C
• InChI: InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-14(2,3)13(15)16/h4-12H2,1-3H3,(H,15,16)
• InChIKey: DGMAZGHRQYFPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyldodecanoic acid
• IUPAC Traditional name: 2,2-dimethyldodecanoic acid
• Synonyms: 2,2-dimethyldodecanoic acid

Database IDs

• MDL Number: MFCD00969502
• PubChem SID: 164299470
• PubChem CID: 4265726

CALCULATED PROPERTIES

• Acid pKa: 4.955094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.923894
• LogD (pH = 7.4): 3.165197
• Log P: 5.5773087
• Molar Refractivity: 67.7551 cm^3
• Polarizability: 27.025951 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.804

Product Information

• Purity: 95%