methyl 4-chloro-5-oxopent-4-enoate

C6H7ClO3 — CID 141184909

IUPACmethyl 4-chloro-5-oxopent-4-enoate
SMILESCOC(=O)CCC(Cl)=C=O
InChIInChI=1S/C6H7ClO3/c1-10-6(9)3-2-5(7)4-8/h2-3H2,1H3
InChIKeyCBVYFFWMQDFSEQ-UHFFFAOYSA-N
MW162.57 g/mol
LogP0.89
Rot. Bonds3

About methyl 4-chloro-5-oxopent-4-enoate

methyl 4-chloro-5-oxopent-4-enoate (PubChem CID 141184909) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is methyl 4-chloro-5-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 4-chloro-5-oxopent-4-enoate
PubChem CID141184909
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Namemethyl 4-chloro-5-oxopent-4-enoate
SMILESCOC(=O)CCC(Cl)=C=O
InChIInChI=1S/C6H7ClO3/c1-10-6(9)3-2-5(7)4-8/h2-3H2,1H3
InChIKeyCBVYFFWMQDFSEQ-UHFFFAOYSA-N
XLogP0.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-oxopent-4-enoate?
The IUPAC name of methyl 4-chloro-5-oxopent-4-enoate (CID 141184909) is methyl 4-chloro-5-oxopent-4-enoate.
What is the SMILES notation for methyl 4-chloro-5-oxopent-4-enoate?
The canonical SMILES for methyl 4-chloro-5-oxopent-4-enoate is COC(=O)CCC(Cl)=C=O.
What is the InChIKey of methyl 4-chloro-5-oxopent-4-enoate?
The InChIKey is CBVYFFWMQDFSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-10-6(9)3-2-5(7)4-8/h2-3H2,1H3.
What are the key properties of methyl 4-chloro-5-oxopent-4-enoate?
methyl 4-chloro-5-oxopent-4-enoate has a molecular weight of 162.57 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-oxopent-4-enoate is sourced from PubChem (CID 141184909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).