octadec-9-enoic acid; urea

• ChemBase ID: 107487
• Molecular Formular: C19H38N2O3
• Molecular Mass: 342.51662
• Monoisotopic Mass: 342.28824309
• SMILES: NC(=O)N.CCCCCCCC/C=C/CCCCCCCC(=O)O
• Canonical SMILES: NC(=O)N.CCCCCCCC/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O2.CH4N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);(H4,2,3,4)
• InChIKey: JLMOROHJHLOTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-9-enoic acid; urea
• IUPAC Traditional name: 9 octadecenoic acid; urea
• Synonyms: OLEIC ACID-UREA ADDUCT, REAGENT GRADE

Database IDs

• PubChem SID: 162106038
• PubChem CID: 25113515

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: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Grade: REAGENT

DETAILS

MP Biomedicals - 05203939

MP Biomedicals Rare Chemical collection