ethyl 2-acetyl-2-chloropent-4-enoate

C9H13ClO3 — CID 14944590

IUPACethyl 2-acetyl-2-chloropent-4-enoate
SMILESC=CCC(Cl)(C(C)=O)C(=O)OCC
InChIInChI=1S/C9H13ClO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3
InChIKeyKGSMOFCUZBTAMV-UHFFFAOYSA-N
MW204.65 g/mol
LogP1.69
Rot. Bonds5

About ethyl 2-acetyl-2-chloropent-4-enoate

ethyl 2-acetyl-2-chloropent-4-enoate (PubChem CID 14944590) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is ethyl 2-acetyl-2-chloropent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-chloropent-4-enoate
PubChem CID14944590
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Nameethyl 2-acetyl-2-chloropent-4-enoate
SMILESC=CCC(Cl)(C(C)=O)C(=O)OCC
InChIInChI=1S/C9H13ClO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3
InChIKeyKGSMOFCUZBTAMV-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-chloropent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2-chloropent-4-enoate (CID 14944590) is ethyl 2-acetyl-2-chloropent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-chloropent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2-chloropent-4-enoate is C=CCC(Cl)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-chloropent-4-enoate?
The InChIKey is KGSMOFCUZBTAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-acetyl-2-chloropent-4-enoate?
ethyl 2-acetyl-2-chloropent-4-enoate has a molecular weight of 204.65 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-chloropent-4-enoate is sourced from PubChem (CID 14944590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).