ethyl 2-acetyl-4,4-dichlorobut-3-enoate

C8H10Cl2O3 — CID 46495044

IUPACethyl 2-acetyl-4,4-dichlorobut-3-enoate
SMILESCCOC(=O)C(C=C(Cl)Cl)C(C)=O
InChIInChI=1S/C8H10Cl2O3/c1-3-13-8(12)6(5(2)11)4-7(9)10/h4,6H,3H2,1-2H3
InChIKeyGJQIXXRQPADXLU-UHFFFAOYSA-N
MW225.07 g/mol
LogP2.07
Rot. Bonds4

About ethyl 2-acetyl-4,4-dichlorobut-3-enoate

ethyl 2-acetyl-4,4-dichlorobut-3-enoate (PubChem CID 46495044) has the molecular formula C8H10Cl2O3 and a molecular weight of 225.07 g/mol. Its IUPAC name is ethyl 2-acetyl-4,4-dichlorobut-3-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4,4-dichlorobut-3-enoate
PubChem CID46495044
Molecular FormulaC8H10Cl2O3
Molecular Weight225.07 g/mol
Exact Mass224.00
IUPAC Nameethyl 2-acetyl-4,4-dichlorobut-3-enoate
SMILESCCOC(=O)C(C=C(Cl)Cl)C(C)=O
InChIInChI=1S/C8H10Cl2O3/c1-3-13-8(12)6(5(2)11)4-7(9)10/h4,6H,3H2,1-2H3
InChIKeyGJQIXXRQPADXLU-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.07
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 13402517
sodium;ethyl carbonochloridate;hydroxide
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CID 10511894
ethyl 2-fluoro-4-methylpent-3-enoate
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CID 159926796
(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid
CID 88699154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4,4-dichlorobut-3-enoate?
The IUPAC name of ethyl 2-acetyl-4,4-dichlorobut-3-enoate (CID 46495044) is ethyl 2-acetyl-4,4-dichlorobut-3-enoate.
What is the SMILES notation for ethyl 2-acetyl-4,4-dichlorobut-3-enoate?
The canonical SMILES for ethyl 2-acetyl-4,4-dichlorobut-3-enoate is CCOC(=O)C(C=C(Cl)Cl)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-4,4-dichlorobut-3-enoate?
The InChIKey is GJQIXXRQPADXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O3/c1-3-13-8(12)6(5(2)11)4-7(9)10/h4,6H,3H2,1-2H3.
What are the key properties of ethyl 2-acetyl-4,4-dichlorobut-3-enoate?
ethyl 2-acetyl-4,4-dichlorobut-3-enoate has a molecular weight of 225.07 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4,4-dichlorobut-3-enoate is sourced from PubChem (CID 46495044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).