2-(diethylamino)ethyl 3-(2-ethyl-2-methyloxan-4-yl)-3-hydroxybutanoate

• ChemBase ID: 186050
• Molecular Formular: C18H35NO4
• Molecular Mass: 329.4748
• Monoisotopic Mass: 329.25660861
• SMILES: C(C(C1CC(OCC1)(CC)C)(O)C)C(=O)OCCN(CC)CC
• Canonical SMILES: CCN(CCOC(=O)CC(C1CCOC(C1)(C)CC)(O)C)CC
• InChI: InChI=1S/C18H35NO4/c1-6-17(4)13-15(9-11-23-17)18(5,21)14-16(20)22-12-10-19(7-2)8-3/h15,21H,6-14H2,1-5H3
• InChIKey: NJVWNHTWZNLWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 3-(2-ethyl-2-methyloxan-4-yl)-3-hydroxybutanoate
• IUPAC Traditional name: 2-(diethylamino)ethyl 3-(2-ethyl-2-methyloxan-4-yl)-3-hydroxybutanoate

Database IDs

• PubChem SID: 164241960
• PubChem CID: 3314188

CALCULATED PROPERTIES

• Acid pKa: 14.508712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1240267
• LogD (pH = 7.4): 0.48753285
• Log P: 2.0563781
• Molar Refractivity: 92.5136 cm^3
• Polarizability: 36.759663 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds