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

C14H19ClO6 — CID 11001684

IUPACdiethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(\Cl)CC
InChIInChI=1S/C14H19ClO6/c1-4-9(15)8-7-21-12(16)10(8)11(13(17)19-5-2)14(18)20-6-3/h10-11H,4-7H2,1-3H3/b9-8+
InChIKeyGBXVAGAVDKJSNE-CMDGGOBGSA-N
MW318.75 g/mol
LogP1.80
Rot. Bonds6

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

diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate (PubChem CID 11001684) has the molecular formula C14H19ClO6 and a molecular weight of 318.75 g/mol. Its IUPAC name is diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate
PubChem CID11001684
Molecular FormulaC14H19ClO6
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Namediethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(\Cl)CC
InChIInChI=1S/C14H19ClO6/c1-4-9(15)8-7-21-12(16)10(8)11(13(17)19-5-2)14(18)20-6-3/h10-11H,4-7H2,1-3H3/b9-8+
InChIKeyGBXVAGAVDKJSNE-CMDGGOBGSA-N
XLogP1.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 51.80
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-chloropropylidene)-2-oxooxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate (CID 11001684) is diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(\Cl)CC.
What is the InChIKey of diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate?
The InChIKey is GBXVAGAVDKJSNE-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19ClO6/c1-4-9(15)8-7-21-12(16)10(8)11(13(17)19-5-2)14(18)20-6-3/h10-11H,4-7H2,1-3H3/b9-8+.
What are the key properties of diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate?
diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate has a molecular weight of 318.75 g/mol, XLogP of 1.80, 6 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-chloropropylidene)-2-oxooxolan-3-yl]propanedioate is sourced from PubChem (CID 11001684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).