5-(but-3-en-1-yloxy)pentanoic acid

• ChemBase ID: 247171
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(O)CCCCOCCC=C
• Canonical SMILES: C=CCCOCCCCC(=O)O
• InChI: InChI=1S/C9H16O3/c1-2-3-7-12-8-5-4-6-9(10)11/h2H,1,3-8H2,(H,10,11)
• InChIKey: QSCMUZIHJCWEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(but-3-en-1-yloxy)pentanoic acid
• IUPAC Traditional name: 5-(but-3-en-1-yloxy)pentanoic acid
• Synonyms: 5-(but-3-en-1-yloxy)pentanoic acid

Database IDs

• MDL Number: MFCD11197689
• PubChem SID: 164303081
• PubChem CID: 29005829

CALCULATED PROPERTIES

• Acid pKa: 4.6655607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69978416
• LogD (pH = 7.4): -1.077977
• Log P: 1.5926864
• Molar Refractivity: 47.0702 cm^3
• Polarizability: 18.282978 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%