ethyl 4-chloro-2-(oxomethylidene)butanoate

C7H9ClO3 — CID 171474965

IUPACethyl 4-chloro-2-(oxomethylidene)butanoate
SMILESCCOC(=O)C(=C=O)CCCl
InChIInChI=1S/C7H9ClO3/c1-2-11-7(10)6(5-9)3-4-8/h2-4H2,1H3
InChIKeySCPHSJJFDZJBAH-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.94
Rot. Bonds4

About ethyl 4-chloro-2-(oxomethylidene)butanoate

ethyl 4-chloro-2-(oxomethylidene)butanoate (PubChem CID 171474965) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is ethyl 4-chloro-2-(oxomethylidene)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(oxomethylidene)butanoate
PubChem CID171474965
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Nameethyl 4-chloro-2-(oxomethylidene)butanoate
SMILESCCOC(=O)C(=C=O)CCCl
InChIInChI=1S/C7H9ClO3/c1-2-11-7(10)6(5-9)3-4-8/h2-4H2,1H3
InChIKeySCPHSJJFDZJBAH-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(oxomethylidene)butanoate?
The IUPAC name of ethyl 4-chloro-2-(oxomethylidene)butanoate (CID 171474965) is ethyl 4-chloro-2-(oxomethylidene)butanoate.
What is the SMILES notation for ethyl 4-chloro-2-(oxomethylidene)butanoate?
The canonical SMILES for ethyl 4-chloro-2-(oxomethylidene)butanoate is CCOC(=O)C(=C=O)CCCl.
What is the InChIKey of ethyl 4-chloro-2-(oxomethylidene)butanoate?
The InChIKey is SCPHSJJFDZJBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-2-11-7(10)6(5-9)3-4-8/h2-4H2,1H3.
What are the key properties of ethyl 4-chloro-2-(oxomethylidene)butanoate?
ethyl 4-chloro-2-(oxomethylidene)butanoate has a molecular weight of 176.60 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(oxomethylidene)butanoate is sourced from PubChem (CID 171474965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).