Ethyl 2-Methyl-3-oxo-4-pentenoate

C8H12O3 — CID 10351913

IUPACethyl 2-methyl-3-oxopent-4-enoate
SMILESCCOC(=O)C(C)C(=O)C=C
InChIInChI=1S/C8H12O3/c1-4-7(9)6(3)8(10)11-5-2/h4,6H,1,5H2,2-3H3
InChIKeyVKDSXXVJBWEVJS-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.50
Rot. Bonds5

About Ethyl 2-Methyl-3-oxo-4-pentenoate

Ethyl 2-Methyl-3-oxo-4-pentenoate (PubChem CID 10351913) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound NameEthyl 2-Methyl-3-oxo-4-pentenoate
PubChem CID10351913
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 2-methyl-3-oxopent-4-enoate
SMILESCCOC(=O)C(C)C(=O)C=C
InChIInChI=1S/C8H12O3/c1-4-7(9)6(3)8(10)11-5-2/h4,6H,1,5H2,2-3H3
InChIKeyVKDSXXVJBWEVJS-UHFFFAOYSA-N
XLogP1.50
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity172

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-allylacetoacetate
CID 95448
4-Pentenoic acid, 2-acetyl-, methyl ester
CID 107187
4-Pentenoic acid, 2-methyl-3-oxo-, methyl ester
CID 5090739
Ethyl 3-oxopent-4-enoate
CID 12536080
4-Pentenoic acid, 3-oxo-, 1,1-dimethylethyl ester
CID 10986696
Methyl 3-oxo-4-pentenoate
CID 11126272
Ethyl 2-acetylhexa-4,5-dienoate
CID 11286842
Pent-4-en-1-yl 3-oxobutanoate
CID 12355049
Ethyl 2-ethyl-3-oxopent-4-enoate
CID 25171483
Ethyl ethoxymethyleneacetoacetate
CID 54463595
Ethyl 2-formylpent-4-en-1-oate
CID 3015869
Ethyl 2-fluoro-3-oxopent-4-enoate
CID 146990358

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-Methyl-3-oxo-4-pentenoate?
The IUPAC name of Ethyl 2-Methyl-3-oxo-4-pentenoate (CID 10351913) is ethyl 2-methyl-3-oxopent-4-enoate.
What is the SMILES notation for Ethyl 2-Methyl-3-oxo-4-pentenoate?
The canonical SMILES for Ethyl 2-Methyl-3-oxo-4-pentenoate is CCOC(=O)C(C)C(=O)C=C.
What is the InChIKey of Ethyl 2-Methyl-3-oxo-4-pentenoate?
The InChIKey is VKDSXXVJBWEVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-7(9)6(3)8(10)11-5-2/h4,6H,1,5H2,2-3H3.
What are the key properties of Ethyl 2-Methyl-3-oxo-4-pentenoate?
Ethyl 2-Methyl-3-oxo-4-pentenoate has a molecular weight of 156.18 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-Methyl-3-oxo-4-pentenoate is sourced from PubChem (CID 10351913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).