diethyl 2-chloro-2-formylpropanedioate

C8H11ClO5 — CID 13315764

IUPACdiethyl 2-chloro-2-formylpropanedioate
SMILESCCOC(=O)C(Cl)(C=O)C(=O)OCC
InChIInChI=1S/C8H11ClO5/c1-3-13-6(11)8(9,5-10)7(12)14-4-2/h5H,3-4H2,1-2H3
InChIKeyHXYMTZZAKQVHLU-UHFFFAOYSA-N
MW222.62 g/mol
LogP0.29
Rot. Bonds5

About diethyl 2-chloro-2-formylpropanedioate

diethyl 2-chloro-2-formylpropanedioate (PubChem CID 13315764) has the molecular formula C8H11ClO5 and a molecular weight of 222.62 g/mol. Its IUPAC name is diethyl 2-chloro-2-formylpropanedioate.

Molecular Properties

Compound Namediethyl 2-chloro-2-formylpropanedioate
PubChem CID13315764
Molecular FormulaC8H11ClO5
Molecular Weight222.62 g/mol
Exact Mass222.03
IUPAC Namediethyl 2-chloro-2-formylpropanedioate
SMILESCCOC(=O)C(Cl)(C=O)C(=O)OCC
InChIInChI=1S/C8H11ClO5/c1-3-13-6(11)8(9,5-10)7(12)14-4-2/h5H,3-4H2,1-2H3
InChIKeyHXYMTZZAKQVHLU-UHFFFAOYSA-N
XLogP0.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-chloro-2-hydroxybut-3-enoate
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diethyl 2-chloro-2-(2-chloroethyl)propanedioate
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ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
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ethyl 2,2,6-trichlorohex-4-enoate
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-2-formylpropanedioate?
The IUPAC name of diethyl 2-chloro-2-formylpropanedioate (CID 13315764) is diethyl 2-chloro-2-formylpropanedioate.
What is the SMILES notation for diethyl 2-chloro-2-formylpropanedioate?
The canonical SMILES for diethyl 2-chloro-2-formylpropanedioate is CCOC(=O)C(Cl)(C=O)C(=O)OCC.
What is the InChIKey of diethyl 2-chloro-2-formylpropanedioate?
The InChIKey is HXYMTZZAKQVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO5/c1-3-13-6(11)8(9,5-10)7(12)14-4-2/h5H,3-4H2,1-2H3.
What are the key properties of diethyl 2-chloro-2-formylpropanedioate?
diethyl 2-chloro-2-formylpropanedioate has a molecular weight of 222.62 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-2-formylpropanedioate is sourced from PubChem (CID 13315764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).