7-hydroxyheptanoic acid

• ChemBase ID: 287014
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: OCCCCCCC(=O)O
• Canonical SMILES: OCCCCCCC(=O)O
• InChI: InChI=1S/C7H14O3/c8-6-4-2-1-3-5-7(9)10/h8H,1-6H2,(H,9,10)
• InChIKey: PNAJBOZYCFSQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxyheptanoic acid
• IUPAC Traditional name: ω-hydroxy enanthoic acid
• Synonyms: 7-Hydroxyheptanoic acid

Database IDs

• CAS Number: 3710-42-7
• MDL Number: MFCD03095417
• PubChem SID: 180672545
• PubChem CID: 138016

CALCULATED PROPERTIES

• Acid pKa: 4.8011775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.041398697
• LogD (pH = 7.4): -1.7329531
• Log P: 0.8187862
• Molar Refractivity: 37.6033 cm^3
• Polarizability: 14.798881 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%