methyl 2-acetamido-4-oxopent-2-enoate

C8H11NO4 — CID 71435135

IUPACmethyl 2-acetamido-4-oxopent-2-enoate
SMILESCOC(=O)C(=CC(C)=O)NC(C)=O
InChIInChI=1S/C8H11NO4/c1-5(10)4-7(8(12)13-3)9-6(2)11/h4H,1-3H3,(H,9,11)
InChIKeyNEOZJJAZTDMTAN-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.23
Rot. Bonds3

About methyl 2-acetamido-4-oxopent-2-enoate

methyl 2-acetamido-4-oxopent-2-enoate (PubChem CID 71435135) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 2-acetamido-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-oxopent-2-enoate
PubChem CID71435135
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 2-acetamido-4-oxopent-2-enoate
SMILESCOC(=O)C(=CC(C)=O)NC(C)=O
InChIInChI=1S/C8H11NO4/c1-5(10)4-7(8(12)13-3)9-6(2)11/h4H,1-3H3,(H,9,11)
InChIKeyNEOZJJAZTDMTAN-UHFFFAOYSA-N
XLogP-0.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ester(24)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-oxopent-2-enoate?
The IUPAC name of methyl 2-acetamido-4-oxopent-2-enoate (CID 71435135) is methyl 2-acetamido-4-oxopent-2-enoate.
What is the SMILES notation for methyl 2-acetamido-4-oxopent-2-enoate?
The canonical SMILES for methyl 2-acetamido-4-oxopent-2-enoate is COC(=O)C(=CC(C)=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-oxopent-2-enoate?
The InChIKey is NEOZJJAZTDMTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5(10)4-7(8(12)13-3)9-6(2)11/h4H,1-3H3,(H,9,11).
What are the key properties of methyl 2-acetamido-4-oxopent-2-enoate?
methyl 2-acetamido-4-oxopent-2-enoate has a molecular weight of 185.18 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-oxopent-2-enoate is sourced from PubChem (CID 71435135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).