2-(1-hydroxycycloheptyl)acetic acid

• ChemBase ID: 274237
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(C(=O)O)C1(O)CCCCCC1
• Canonical SMILES: OC(=O)CC1(O)CCCCCC1
• InChI: InChI=1S/C9H16O3/c10-8(11)7-9(12)5-3-1-2-4-6-9/h12H,1-7H2,(H,10,11)
• InChIKey: BUWXYMMPKVJGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxycycloheptyl)acetic acid
• IUPAC Traditional name: (1-hydroxycycloheptyl)acetic acid
• Synonyms: 2-(1-hydroxycycloheptyl)acetic acid

Database IDs

• MDL Number: MFCD16749087
• PubChem SID: 164330147
• PubChem CID: 54593086

CALCULATED PROPERTIES

• Acid pKa: 4.6932526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49512583
• LogD (pH = 7.4): -1.28272
• Log P: 1.3640269
• Molar Refractivity: 44.5501 cm^3
• Polarizability: 17.743677 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%