(2S,3R,4E)-2-amino-1-ethoxydec-4-en-3-ol

• ChemBase ID: 159980
• Molecular Formular: C12H25NO2
• Molecular Mass: 215.3324
• Monoisotopic Mass: 215.18852905
• SMILES: C(/C=C/[C@H]([C@H](COCC)N)O)CCCC
• Canonical SMILES: CCCCC/C=C/[C@H]([C@H](COCC)N)O
• InChI: InChI=1S/C12H25NO2/c1-3-5-6-7-8-9-12(14)11(13)10-15-4-2/h8-9,11-12,14H,3-7,10,13H2,1-2H3/b9-8+/t11-,12+/m0/s1
• InChIKey: JAHNNBMKFZJJLO-VDTGWRSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4E)-2-amino-1-ethoxydec-4-en-3-ol
• IUPAC Traditional name: (2S,3R,4E)-2-amino-1-ethoxydec-4-en-3-ol
• Synonyms: (2S,3R,4E)-2-Amino-4-decene-1,3-diol Ethyl Ether

Database IDs

• PubChem SID: 162254115
• PubChem CID: 71313192

CALCULATED PROPERTIES

• Acid pKa: 14.171908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9244922
• LogD (pH = 7.4): 0.2967862
• Log P: 2.0099652
• Molar Refractivity: 64.5838 cm^3
• Polarizability: 25.430655 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A603745

An intermediate in the preparation of ceramide derivatives.