1,3-diethyl 2-(prop-2-en-1-yl)-2-(2H7)propylpropanedioate

• ChemBase ID: 177004
• Molecular Formular: C13H22O4
• Molecular Mass: 242.31138
• Monoisotopic Mass: 242.15180918
• SMILES: C(CCC)(CC=C)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCC(C(=O)OCC)(C(=O)OCC)CC=C
• InChI: InChI=1S/C13H22O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5H,1,6-10H2,2-4H3
• InChIKey: KELSEWGOVCFKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(prop-2-en-1-yl)-2-(^2H₇)propylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(prop-2-en-1-yl)-2-(^2H₇)propylpropanedioate
• Synonyms: 2-(2-Propen-1-yl)-(2-propyl-d7)propanedioic Acid 1,3-Diethyl Ester; 2-Propenyl-(propyl-d7)-propanedioic Acid Diethyl Ester

Database IDs

• CAS Number: 1215738-07-0
• PubChem SID: 164232914
• PubChem CID: 46782791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.247574
• LogD (pH = 7.4): 3.247574
• Log P: 3.247574
• Molar Refractivity: 65.5468 cm^3
• Polarizability: 25.975796 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Diethyl Ether
• Apperance: Liquid