1-chloro-3-hydroxy(2H5)propan-2-yl tetradecanoate

• ChemBase ID: 174891
• Molecular Formular: C17H33ClO3
• Molecular Mass: 320.89512
• Monoisotopic Mass: 320.2118226
• SMILES: C(C(OC(=O)CCCCCCCCCCCCC)CCl)O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC(CCl)CO
• InChI: InChI=1S/C17H33ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,19H,2-15H2,1H3
• InChIKey: DWUKGWYRAJZVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-hydroxy(^2H₅)propan-2-yl tetradecanoate
• IUPAC Traditional name: 1-chloro-3-hydroxy(^2H₅)propan-2-yl tetradecanoate
• Synonyms: Tetradecanoic Acid 3-Chloro-2-hydroxypropyl Ester-d5; Tetradecanoic Acid 2-Chloro-1-(hydroxymethyl)ethyl-d5 Ester; rac 2-Myristoyl-3-chloropropanediol-d5, 95%

Database IDs

• CAS Number: 1330056-39-7
• PubChem SID: 164230801
• PubChem CID: 71750880

CALCULATED PROPERTIES

• Acid pKa: 14.613432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5474944
• LogD (pH = 7.4): 5.5474944
• Log P: 5.5474944
• Molar Refractivity: 87.9565 cm^3
• Polarizability: 35.242558 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false