1-aminopropan-2-ol; octadec-9-enoic acid

• ChemBase ID: 107159
• Molecular Formular: C21H43NO3
• Molecular Mass: 357.57102
• Monoisotopic Mass: 357.32429424
• SMILES: CC(O)CN.CCCCCCCC/C=C/CCCCCCCC(=O)O
• Canonical SMILES: NCC(O)C.CCCCCCCC/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O2.C3H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3,5H,2,4H2,1H3
• InChIKey: BUBXSAWBUBKGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminopropan-2-ol; octadec-9-enoic acid
• IUPAC Traditional name: 1-amino-2-propanol; 9 octadecenoic acid
• Synonyms: ISOPROPANOLAMINE OLEATE

Database IDs

• CAS Number: 25525-60-4
• PubChem SID: 162093426
• PubChem CID: 19742556

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: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05202771

MP Biomedicals Rare Chemical collection