2,2-dimethylnonanoic acid

• ChemBase ID: 88669
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: OC(=O)C(CCCCCCC)(C)C
• Canonical SMILES: CCCCCCCC(C(=O)O)(C)C
• InChI: InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(2,3)10(12)13/h4-9H2,1-3H3,(H,12,13)
• InChIKey: GZWHUSJKYLPRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylnonanoic acid
• IUPAC Traditional name: 2,2-dimethylnonanoic acid
• Synonyms: 2,2-Dimethylnonanoic acid

Database IDs

• CAS Number: 14250-75-0
• MDL Number: MFCD02093530
• PubChem SID: 162075590
• PubChem CID: 2736270

CALCULATED PROPERTIES

• Acid pKa: 5.194272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7636032
• LogD (pH = 7.4): 2.0553133
• Log P: 4.2436028
• Molar Refractivity: 53.9521 cm^3
• Polarizability: 21.497852 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant