ethyl (Z)-2-methyl-4-oxopent-2-enoate

C8H12O3 — CID 14427585

IUPACethyl (Z)-2-methyl-4-oxopent-2-enoate
SMILESCCOC(=O)/C(C)=C\C(C)=O
InChIInChI=1S/C8H12O3/c1-4-11-8(10)6(2)5-7(3)9/h5H,4H2,1-3H3/b6-5-
InChIKeyKOSLJQWEMISJMY-WAYWQWQTSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds3

About ethyl (Z)-2-methyl-4-oxopent-2-enoate

ethyl (Z)-2-methyl-4-oxopent-2-enoate (PubChem CID 14427585) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-4-oxopent-2-enoate
PubChem CID14427585
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl (Z)-2-methyl-4-oxopent-2-enoate
SMILESCCOC(=O)/C(C)=C\C(C)=O
InChIInChI=1S/C8H12O3/c1-4-11-8(10)6(2)5-7(3)9/h5H,4H2,1-3H3/b6-5-
InChIKeyKOSLJQWEMISJMY-WAYWQWQTSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-4-oxopent-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-4-oxopent-2-enoate (CID 14427585) is ethyl (Z)-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-4-oxopent-2-enoate is CCOC(=O)/C(C)=C\C(C)=O.
What is the InChIKey of ethyl (Z)-2-methyl-4-oxopent-2-enoate?
The InChIKey is KOSLJQWEMISJMY-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-11-8(10)6(2)5-7(3)9/h5H,4H2,1-3H3/b6-5-.
What are the key properties of ethyl (Z)-2-methyl-4-oxopent-2-enoate?
ethyl (Z)-2-methyl-4-oxopent-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 14427585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).