2-tert-butylpent-4-enoic acid

• ChemBase ID: 246465
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(C(C(C)(C)C)CC=C)O
• Canonical SMILES: C=CCC(C(C)(C)C)C(=O)O
• InChI: InChI=1S/C9H16O2/c1-5-6-7(8(10)11)9(2,3)4/h5,7H,1,6H2,2-4H3,(H,10,11)
• InChIKey: ISDQHACGSZQURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpent-4-enoic acid
• IUPAC Traditional name: 2-tert-butylpent-4-enoic acid
• Synonyms: 2-tert-butylpent-4-enoic acid

Database IDs

• MDL Number: MFCD20643657
• PubChem SID: 164302375
• PubChem CID: 13010745

CALCULATED PROPERTIES

• Acid pKa: 5.096726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0894005
• LogD (pH = 7.4): 0.35659257
• Log P: 2.6369607
• Molar Refractivity: 44.7159 cm^3
• Polarizability: 17.573761 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%