octadec-17-ynoic acid

• ChemBase ID: 105243
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: OC(=O)CCCCCCCCCCCCCCCC#C
• Canonical SMILES: C#CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)
• InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-17-ynoic acid
• IUPAC Traditional name: 17-octadecynoic acid
• Synonyms: 17-ODYA; 17-OCTADECYNOIC ACID FREE ACID; 17-Octadecynoic acid

Database IDs

• CAS Number: 34450-18-5
• MDL Number: MFCD00077382
• PubChem SID: 162092297; 24898058
• PubChem CID: 1449

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.68276
• LogD (pH = 7.4): 3.9236248
• Log P: 6.3385653
• Molar Refractivity: 84.7472 cm^3
• Polarizability: 33.30096 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62 - 65°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%; 99%
• Empirical Formula (Hill Notation): C18H32O2

DETAILS

MP Biomedicals - 02159189

Free Acid
Purity: 99%
Specifically inhibits LTB₄ ω-oxidase.

Sigma Aldrich - O8382

Biochem/physiol Actions
Suicide substrate inhibitor that selectively and irreversibly inhibits cytochrome P450 epoxygenases and ω-hydrolases.

REFERENCES

• Shak, S., et al., J. Biol. Chem. , 260 : 13023 (1985).