2-(octyloxy)acetic acid

• ChemBase ID: 278909
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: C(=O)(O)COCCCCCCCC
• Canonical SMILES: CCCCCCCCOCC(=O)O
• InChI: InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-13-9-10(11)12/h2-9H2,1H3,(H,11,12)
• InChIKey: HPSBYYHIHGQARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11196116
• PubChem SID: 164334819
• PubChem CID: 28319

CALCULATED PROPERTIES

• Acid pKa: 4.225897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4104987
• LogD (pH = 7.4): -0.31096318
• Log P: 2.7047064
• Molar Refractivity: 51.3747 cm^3
• Polarizability: 20.36385 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.312

Product Information

• Purity: 95%