diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate

C10H15ClO4 — CID 107900912

IUPACdiethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/Cl)C(=O)OCC
InChIInChI=1S/C10H15ClO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyNZEKRWIQCIIKMV-FNORWQNLSA-N
MW234.68 g/mol
LogP1.87
Rot. Bonds6

About diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate

diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate (PubChem CID 107900912) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate
PubChem CID107900912
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Namediethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/Cl)C(=O)OCC
InChIInChI=1S/C10H15ClO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyNZEKRWIQCIIKMV-FNORWQNLSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate (CID 107900912) is diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate?
The InChIKey is NZEKRWIQCIIKMV-FNORWQNLSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate?
diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate has a molecular weight of 234.68 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-chloroprop-2-enyl]propanedioate is sourced from PubChem (CID 107900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).