ethyl 2-methyl-3-oxoprop-2-enoate

C6H8O3 — CID 15062324

IUPACethyl 2-methyl-3-oxoprop-2-enoate
SMILESCCOC(=O)C(C)=C=O
InChIInChI=1S/C6H8O3/c1-3-9-6(8)5(2)4-7/h3H2,1-2H3
InChIKeyCEQFGFNZLFDYKA-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.33
Rot. Bonds2

About ethyl 2-methyl-3-oxoprop-2-enoate

ethyl 2-methyl-3-oxoprop-2-enoate (PubChem CID 15062324) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxoprop-2-enoate
PubChem CID15062324
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Nameethyl 2-methyl-3-oxoprop-2-enoate
SMILESCCOC(=O)C(C)=C=O
InChIInChI=1S/C6H8O3/c1-3-9-6(8)5(2)4-7/h3H2,1-2H3
InChIKeyCEQFGFNZLFDYKA-UHFFFAOYSA-N
XLogP0.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxoprop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-oxoprop-2-enoate (CID 15062324) is ethyl 2-methyl-3-oxoprop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-oxoprop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-oxoprop-2-enoate is CCOC(=O)C(C)=C=O.
What is the InChIKey of ethyl 2-methyl-3-oxoprop-2-enoate?
The InChIKey is CEQFGFNZLFDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-9-6(8)5(2)4-7/h3H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-oxoprop-2-enoate?
ethyl 2-methyl-3-oxoprop-2-enoate has a molecular weight of 128.13 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxoprop-2-enoate is sourced from PubChem (CID 15062324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).