octadec-9-enoic acid; triethylamine

• ChemBase ID: 111930
• Molecular Formular: C24H49NO2
• Molecular Mass: 383.65136
• Monoisotopic Mass: 383.37632981
• SMILES: CCN(CC)CC.CCCCCCCC/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCN(CC)CC.CCCCCCCC/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O2.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7(5-2)6-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6H2,1-3H3
• InChIKey: GCVIWLTVOFILLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-9-enoic acid; triethylamine
• IUPAC Traditional name: 9 octadecenoic acid; TEN
• Synonyms: TRIETHYLAMINE OLEATE

Database IDs

• CAS Number: 10103-17-0
• PubChem SID: 162097433
• PubChem CID: 6506386

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05221741

MP Biomedicals Rare Chemical collection