2-aminoethan-1-ol; dodecanoic acid

• ChemBase ID: 108268
• Molecular Formular: C14H31NO3
• Molecular Mass: 261.40084
• Monoisotopic Mass: 261.23039386
• SMILES: NCCO.CCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCC(=O)O.OCCN
• InChI: InChI=1S/C12H24O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;3-1-2-4/h2-11H2,1H3,(H,13,14);4H,1-3H2
• InChIKey: XVJSTCOYGMBYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethan-1-ol; dodecanoic acid
• IUPAC Traditional name: ethanolamine; lauric acid
• Synonyms: ETHANOLAMINE MONOLAURATE

Database IDs

• CAS Number: 16830-40-3
• PubChem SID: 162094106
• PubChem CID: 167573

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8225026
• LogD (pH = 7.4): 2.0633676
• Log P: 4.478308
• Molar Refractivity: 58.6796 cm^3
• Polarizability: 23.339931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206736

MP Biomedicals Rare Chemical collection