2-Allyl-2-ethylmalonic acid diethyl ester

HCID 297236

Notes Reactions

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Basic information

CAS: 59726-37-3
Standard SMILES: C=CCC(CC)(C(=O)OCC)C(=O)OCC
InChIKey: PBRQGKCIULJERJ-UHFFFAOYSA-N
Molecular formula: C12H20O4
Average molar mass: 228.28 g/mol
Monoisotopic mass: 228.13615911

Names & identifiers

Preferred name: 2-Allyl-2-ethylmalonic acid diethyl ester
IUPAC: diethyl 2-ethyl-2-prop-2-enylpropanedioate

Names & synonyms

59726-37-32-allyl-2-ethylmalonic acid diethyl esterDIETHYL 2-ALLYL-2-ETHYLMALONATENSC168187Valproate impurity 87SCHEMBL3519692DTXSID20304911PBRQGKCIULJERJ-UHFFFAOYSA-NNSC-168187DB-342574Diethyl ethyl(prop-2-en-1-yl)propanedioate

Database identifiers

CAS: 59726-37-3
PubChem CID: 297236
DTXSID: DTXSID20304911
Nikkaji: J2.792.080B

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 16
Formal charge: 0
Complexity: 240

Related reactions

3 records

New reaction record

HRID 828997As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1927658As productuspto-grants-2012_05

HRID 1927659As reactantuspto-grants-2012_05

Compound notes

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