ethenyl 2-methyl-4-oxobut-2-enoate

C7H8O3 — CID 123561703

IUPACethenyl 2-methyl-4-oxobut-2-enoate
SMILESC=COC(=O)C(C)=CC=O
InChIInChI=1S/C7H8O3/c1-3-10-7(9)6(2)4-5-8/h3-5H,1H2,2H3
InChIKeyBAMJTVNROCAFAO-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.82
Rot. Bonds3

About ethenyl 2-methyl-4-oxobut-2-enoate

ethenyl 2-methyl-4-oxobut-2-enoate (PubChem CID 123561703) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is ethenyl 2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethenyl 2-methyl-4-oxobut-2-enoate
PubChem CID123561703
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Nameethenyl 2-methyl-4-oxobut-2-enoate
SMILESC=COC(=O)C(C)=CC=O
InChIInChI=1S/C7H8O3/c1-3-10-7(9)6(2)4-5-8/h3-5H,1H2,2H3
InChIKeyBAMJTVNROCAFAO-UHFFFAOYSA-N
XLogP0.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethenyl 2-methyl-3-silylprop-2-enoate
CID 173461885
bis(ethenyl) (Z)-2-methylbut-2-enedioate
CID 11819677
ethane;ethenyl (2E)-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
CID 144601913
ethenyl acetate
CID 7904
ethenyl acetate;formic acid
CID 175608061
ethenyl 2-methylbuta-2,3-dienoate
CID 174869086
ethenyl 2-acetyloxybut-2-enoate
CID 174371549
ethenyl 2-methylprop-2-enoate isocyanate
CID 22239289
ethene;ethenyl acetate;hydrofluoride
CID 158693082
acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate
CID 174587299
ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
CID 173185262
acetic acid;ethenyl 2,2-dimethylpropanoate
CID 162337931

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-methyl-4-oxobut-2-enoate?
The IUPAC name of ethenyl 2-methyl-4-oxobut-2-enoate (CID 123561703) is ethenyl 2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for ethenyl 2-methyl-4-oxobut-2-enoate?
The canonical SMILES for ethenyl 2-methyl-4-oxobut-2-enoate is C=COC(=O)C(C)=CC=O.
What is the InChIKey of ethenyl 2-methyl-4-oxobut-2-enoate?
The InChIKey is BAMJTVNROCAFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-3-10-7(9)6(2)4-5-8/h3-5H,1H2,2H3.
What are the key properties of ethenyl 2-methyl-4-oxobut-2-enoate?
ethenyl 2-methyl-4-oxobut-2-enoate has a molecular weight of 140.14 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 123561703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).