methyl 4-chloro-3-methoxybut-2-enoate

C6H9ClO3 — CID 583818

IUPACmethyl 4-chloro-3-methoxybut-2-enoate
SMILESCOC(=O)C=C(CCl)OC
InChIInChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3
InChIKeyJNYMRXDQVPIONI-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.93
Rot. Bonds3

About methyl 4-chloro-3-methoxybut-2-enoate

methyl 4-chloro-3-methoxybut-2-enoate (PubChem CID 583818) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is methyl 4-chloro-3-methoxybut-2-enoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-methoxybut-2-enoate
PubChem CID583818
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Namemethyl 4-chloro-3-methoxybut-2-enoate
SMILESCOC(=O)C=C(CCl)OC
InChIInChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3
InChIKeyJNYMRXDQVPIONI-UHFFFAOYSA-N
XLogP0.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-methoxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-methoxybut-2-enoate?
The IUPAC name of methyl 4-chloro-3-methoxybut-2-enoate (CID 583818) is methyl 4-chloro-3-methoxybut-2-enoate.
What is the SMILES notation for methyl 4-chloro-3-methoxybut-2-enoate?
The canonical SMILES for methyl 4-chloro-3-methoxybut-2-enoate is COC(=O)C=C(CCl)OC.
What is the InChIKey of methyl 4-chloro-3-methoxybut-2-enoate?
The InChIKey is JNYMRXDQVPIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3.
What are the key properties of methyl 4-chloro-3-methoxybut-2-enoate?
methyl 4-chloro-3-methoxybut-2-enoate has a molecular weight of 164.59 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-methoxybut-2-enoate is sourced from PubChem (CID 583818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).