ethyl 2-chloro-2-formylbutanoate

C7H11ClO3 — CID 126708509

IUPACethyl 2-chloro-2-formylbutanoate
SMILESCCOC(=O)C(Cl)(C=O)CC
InChIInChI=1S/C7H11ClO3/c1-3-7(8,5-9)6(10)11-4-2/h5H,3-4H2,1-2H3
InChIKeyQQYDPDQWQOQOIM-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.14
Rot. Bonds4

About ethyl 2-chloro-2-formylbutanoate

ethyl 2-chloro-2-formylbutanoate (PubChem CID 126708509) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is ethyl 2-chloro-2-formylbutanoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-formylbutanoate
PubChem CID126708509
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Nameethyl 2-chloro-2-formylbutanoate
SMILESCCOC(=O)C(Cl)(C=O)CC
InChIInChI=1S/C7H11ClO3/c1-3-7(8,5-9)6(10)11-4-2/h5H,3-4H2,1-2H3
InChIKeyQQYDPDQWQOQOIM-UHFFFAOYSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Methyl 2-chloro-2-methyl-3-oxobutanoate
CID 129915856
Diethyl chloroethylmalonate
CID 121803
ethyl (2S)-2-chloro-2-methyl-3-oxobutanoate
CID 12171569
alpha-Chloro-alpha-formyl-gamma-butyrolactone
CID 14926892
Ethyl 2-chloro-2-methylbutanoate
CID 344688
1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate
CID 23037019
Dibutyl 2-chloro-2-ethylpropanedioate
CID 23073654
Dimethyl 2-chloro-2-ethylpropanedioate
CID 83671644
2-Chloro-2-formylbutanoic acid
CID 87059554
(2S)-2-chloro-2-formylbutanoic acid
CID 87719954
2-Chloro-2-(ethoxymethyl)-3-oxobutanal
CID 123511927
Ethyl 2-chloro-2-methyl-3-oxopropanoate
CID 134461851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-formylbutanoate?
The IUPAC name of ethyl 2-chloro-2-formylbutanoate (CID 126708509) is ethyl 2-chloro-2-formylbutanoate.
What is the SMILES notation for ethyl 2-chloro-2-formylbutanoate?
The canonical SMILES for ethyl 2-chloro-2-formylbutanoate is CCOC(=O)C(Cl)(C=O)CC.
What is the InChIKey of ethyl 2-chloro-2-formylbutanoate?
The InChIKey is QQYDPDQWQOQOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-3-7(8,5-9)6(10)11-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-formylbutanoate?
ethyl 2-chloro-2-formylbutanoate has a molecular weight of 178.61 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-formylbutanoate is sourced from PubChem (CID 126708509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).