dodec-2-enoic acid

• ChemBase ID: 110011
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCCCCCCC/C=C/C(=O)O
• Canonical SMILES: CCCCCCCCC/C=C/C(=O)O
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
• InChIKey: PAWGRNGPMLVJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodec-2-enoic acid
• IUPAC Traditional name: 2-dodecenoic acid
• Synonyms: 2-DODECENOIC ACID; dodec-2-enoic acid

Database IDs

• CAS Number: 4412-16-2
• EC Number: 224-569-1
• MDL Number: MFCD00045906
• PubChem SID: 162096339
• PubChem CID: 5282729

CALCULATED PROPERTIES

• Acid pKa: 5.0255046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.876422
• LogD (pH = 7.4): 2.1291854
• Log P: 4.4761314
• Molar Refractivity: 59.7729 cm^3
• Polarizability: 23.099695 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.112

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 05213377

MP Biomedicals Rare Chemical collection