diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate

C12H17ClO5 — CID 134892631

IUPACdiethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(=O)Cl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H17ClO5/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h4H,1,5-8H2,2-3H3
InChIKeyMJCXIAORTPSPDN-UHFFFAOYSA-N
MW276.72 g/mol
LogP1.83
Rot. Bonds8

About diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate

diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate (PubChem CID 134892631) has the molecular formula C12H17ClO5 and a molecular weight of 276.72 g/mol. Its IUPAC name is diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate
PubChem CID134892631
Molecular FormulaC12H17ClO5
Molecular Weight276.72 g/mol
Exact Mass276.08
IUPAC Namediethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(=O)Cl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H17ClO5/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h4H,1,5-8H2,2-3H3
InChIKeyMJCXIAORTPSPDN-UHFFFAOYSA-N
XLogP1.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate (CID 134892631) is diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate is C=CCC(CC(=O)Cl)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate?
The InChIKey is MJCXIAORTPSPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO5/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h4H,1,5-8H2,2-3H3.
What are the key properties of diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate?
diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate has a molecular weight of 276.72 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 134892631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).