methyl 2-(2-oxoethyl)but-3-enoate

C7H10O3 — CID 123768529

IUPACmethyl 2-(2-oxoethyl)but-3-enoate
SMILESC=CC(CC=O)C(=O)OC
InChIInChI=1S/C7H10O3/c1-3-6(4-5-8)7(9)10-2/h3,5-6H,1,4H2,2H3
InChIKeyABNLWBWMPFTVGX-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.55
Rot. Bonds4

About methyl 2-(2-oxoethyl)but-3-enoate

methyl 2-(2-oxoethyl)but-3-enoate (PubChem CID 123768529) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl 2-(2-oxoethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(2-oxoethyl)but-3-enoate
PubChem CID123768529
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl 2-(2-oxoethyl)but-3-enoate
SMILESC=CC(CC=O)C(=O)OC
InChIInChI=1S/C7H10O3/c1-3-6(4-5-8)7(9)10-2/h3,5-6H,1,4H2,2H3
InChIKeyABNLWBWMPFTVGX-UHFFFAOYSA-N
XLogP0.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(2-oxoethyl)but-3-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-ethenyl-4-methylpentanoate
CID 143585264
methyl 2-bromo-4-oxobutanoate
CID 141401171
methyl (2S)-2-methoxy-4-oxobutanoate
CID 130736035
methyl 2-ethenyloctanoate
CID 12739558
ethene;methyl 2-(methylamino)-4-oxobutanoate
CID 158257207
Methyl 4-oxo-2-(silyloxy)butanoate
CID 78067713
methyl 2-aminopent-4-enoate
CID 10877146
methyl (2S)-2-nitropent-4-enoate
CID 88878128
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
dimethyl (E)-2-prop-2-enylhex-3-enedioate
CID 22630167
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxoethyl)but-3-enoate?
The IUPAC name of methyl 2-(2-oxoethyl)but-3-enoate (CID 123768529) is methyl 2-(2-oxoethyl)but-3-enoate.
What is the SMILES notation for methyl 2-(2-oxoethyl)but-3-enoate?
The canonical SMILES for methyl 2-(2-oxoethyl)but-3-enoate is C=CC(CC=O)C(=O)OC.
What is the InChIKey of methyl 2-(2-oxoethyl)but-3-enoate?
The InChIKey is ABNLWBWMPFTVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-6(4-5-8)7(9)10-2/h3,5-6H,1,4H2,2H3.
What are the key properties of methyl 2-(2-oxoethyl)but-3-enoate?
methyl 2-(2-oxoethyl)but-3-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxoethyl)but-3-enoate is sourced from PubChem (CID 123768529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).