octadeca-9,12-diynoic acid

• ChemBase ID: 155610
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: CCCCCC#CCC#CCCCCCCCC(=O)O
• Canonical SMILES: CCCCCC#CCC#CCCCCCCCC(=O)O
• InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11-17H2,1H3,(H,19,20)
• InChIKey: KDYILQLPKVZDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadeca-9,12-diynoic acid
• IUPAC Traditional name: 9,12-octadecadiynoic acid
• Synonyms: ODYA; Ro 3-1314; 9,12-Octadecadiynoic acid

Database IDs

• CAS Number: 2012-14-8
• MDL Number: MFCD00797685
• PubChem SID: 162249748
• PubChem CID: 1931

CALCULATED PROPERTIES

• Acid pKa: 4.7332478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.480537
• LogD (pH = 7.4): 3.7032752
• Log P: 6.3151336
• Molar Refractivity: 85.0084 cm^3
• Polarizability: 32.200012 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C18H28O2

DETAILS

Sigma Aldrich - O5636

Biochem/physiol Actions
Potent cyclooxygenase and lipoxygenase inhibitor.
Caution
Oxygen and light sensitive.