ethyl 3-methyl-2-oxobut-3-enoate

C7H10O3 — CID 11672679

IUPACethyl 3-methyl-2-oxobut-3-enoate
SMILESC=C(C)C(=O)C(=O)OCC
InChIInChI=1S/C7H10O3/c1-4-10-7(9)6(8)5(2)3/h2,4H2,1,3H3
InChIKeyXBEMDLANOLUIJO-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds3

About ethyl 3-methyl-2-oxobut-3-enoate

ethyl 3-methyl-2-oxobut-3-enoate (PubChem CID 11672679) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxobut-3-enoate
PubChem CID11672679
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Nameethyl 3-methyl-2-oxobut-3-enoate
SMILESC=C(C)C(=O)C(=O)OCC
InChIInChI=1S/C7H10O3/c1-4-10-7(9)6(8)5(2)3/h2,4H2,1,3H3
InChIKeyXBEMDLANOLUIJO-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-2-oxobut-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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxobut-3-enoate?
The IUPAC name of ethyl 3-methyl-2-oxobut-3-enoate (CID 11672679) is ethyl 3-methyl-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 3-methyl-2-oxobut-3-enoate?
The canonical SMILES for ethyl 3-methyl-2-oxobut-3-enoate is C=C(C)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3-methyl-2-oxobut-3-enoate?
The InChIKey is XBEMDLANOLUIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-10-7(9)6(8)5(2)3/h2,4H2,1,3H3.
What are the key properties of ethyl 3-methyl-2-oxobut-3-enoate?
ethyl 3-methyl-2-oxobut-3-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxobut-3-enoate is sourced from PubChem (CID 11672679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).