2-(propan-2-yl)heptanoic acid

• ChemBase ID: 236621
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: C(=O)(C(C(C)C)CCCCC)O
• Canonical SMILES: CCCCCC(C(=O)O)C(C)C
• InChI: InChI=1S/C10H20O2/c1-4-5-6-7-9(8(2)3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
• InChIKey: FAVDADINLFSWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)heptanoic acid
• IUPAC Traditional name: 2-isopropylheptanoic acid
• Synonyms: 2-(propan-2-yl)heptanoic acid

Database IDs

• MDL Number: MFCD12794597
• PubChem SID: 164292531
• PubChem CID: 53789487

CALCULATED PROPERTIES

• Acid pKa: 5.206718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0583196
• LogD (pH = 7.4): 1.353561
• Log P: 3.5300388
• Molar Refractivity: 49.3987 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%