3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid

• ChemBase ID: 7713
• Molecular Formular: C13H13F9O4
• Molecular Mass: 404.2255488
• Monoisotopic Mass: 404.06701288
• SMILES: C1(C(CC(C1)(C(=O)O)C(=O)O)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC1CC(CC1CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)C(=O)O
• InChI: InChI=1S/C13H13F9O4/c1-5-2-9(7(23)24,8(25)26)3-6(5)4-10(14,15)11(16,17)12(18,19)13(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,25,26)
• InChIKey: ZRDCDISSPANBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid
• IUPAC Traditional name: 3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid
• Synonyms: 3-(1H,1H-Nonafluoropentyl)-4-methylcyclopentane-1,1-dicarboxylic acid

Database IDs

• CAS Number: 20116-32-9
• MDL Number: MFCD01320755
• PubChem SID: 160971020
• PubChem CID: 2775842

CALCULATED PROPERTIES

• Acid pKa: 1.8008046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7809412
• LogD (pH = 7.4): -2.5259717
• Log P: 4.293648
• Molar Refractivity: 64.3622 cm^3
• Polarizability: 24.504047 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-131°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false