2-[(7-hydroxyheptyl)oxy]acetic acid

• ChemBase ID: 85485
• Molecular Formular: C9H18O4
• Molecular Mass: 190.23682
• Monoisotopic Mass: 190.12050906
• SMILES: O(CCCCCCCO)CC(=O)O
• Canonical SMILES: OCCCCCCCOCC(=O)O
• InChI: InChI=1S/C9H18O4/c10-6-4-2-1-3-5-7-13-8-9(11)12/h10H,1-8H2,(H,11,12)
• InChIKey: RRNZRPBMWGZBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-hydroxyheptyl)oxy]acetic acid
• IUPAC Traditional name: [(7-hydroxyheptyl)oxy]acetic acid
• Synonyms: 2-(7-Hydroxyheptyloxy)acetic acid; (7-Hydroxyheptyloxy)acetic acid

Database IDs

• MDL Number: MFCD09787498
• PubChem SID: 162072601
• PubChem CID: 44118825

CALCULATED PROPERTIES

• Acid pKa: 4.2258973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4707485
• LogD (pH = 7.4): -2.1922104
• Log P: 0.82345915
• Molar Refractivity: 48.7024 cm^3
• Polarizability: 19.191778 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true