diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate

C13H17ClO6 — CID 11808898

IUPACdiethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(/C)Cl
InChIInChI=1S/C13H17ClO6/c1-4-18-12(16)10(13(17)19-5-2)9-8(7(3)14)6-20-11(9)15/h9-10H,4-6H2,1-3H3/b8-7+
InChIKeyDAZPKMZVPCNCLT-BQYQJAHWSA-N
MW304.73 g/mol
LogP1.41
Rot. Bonds5

About diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate

diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate (PubChem CID 11808898) has the molecular formula C13H17ClO6 and a molecular weight of 304.73 g/mol. Its IUPAC name is diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate
PubChem CID11808898
Molecular FormulaC13H17ClO6
Molecular Weight304.73 g/mol
Exact Mass304.07
IUPAC Namediethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(/C)Cl
InChIInChI=1S/C13H17ClO6/c1-4-18-12(16)10(13(17)19-5-2)9-8(7(3)14)6-20-11(9)15/h9-10H,4-6H2,1-3H3/b8-7+
InChIKeyDAZPKMZVPCNCLT-BQYQJAHWSA-N
XLogP1.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate (CID 11808898) is diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(/C)Cl.
What is the InChIKey of diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate?
The InChIKey is DAZPKMZVPCNCLT-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17ClO6/c1-4-18-12(16)10(13(17)19-5-2)9-8(7(3)14)6-20-11(9)15/h9-10H,4-6H2,1-3H3/b8-7+.
What are the key properties of diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate?
diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate has a molecular weight of 304.73 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4Z)-4-(1-chloroethylidene)-2-oxooxolan-3-yl]propanedioate is sourced from PubChem (CID 11808898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).