N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide

C7H11NO2 — CID 142959349

IUPACN-[(E)-3-methyl-4-oxobut-2-enyl]acetamide
SMILESCC(=O)NC/C=C(\C)C=O
InChIInChI=1S/C7H11NO2/c1-6(5-9)3-4-8-7(2)10/h3,5H,4H2,1-2H3,(H,8,10)/b6-3+
InChIKeyKCGBRYQGYSCFOT-ZZXKWVIFSA-N
MW141.17 g/mol
LogP0.27
Rot. Bonds3

About N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide

N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide (PubChem CID 142959349) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide.

Molecular Properties

Compound NameN-[(E)-3-methyl-4-oxobut-2-enyl]acetamide
PubChem CID142959349
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC NameN-[(E)-3-methyl-4-oxobut-2-enyl]acetamide
SMILESCC(=O)NC/C=C(\C)C=O
InChIInChI=1S/C7H11NO2/c1-6(5-9)3-4-8-7(2)10/h3,5H,4H2,1-2H3,(H,8,10)/b6-3+
InChIKeyKCGBRYQGYSCFOT-ZZXKWVIFSA-N
XLogP0.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide?
The IUPAC name of N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide (CID 142959349) is N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide.
What is the SMILES notation for N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide?
The canonical SMILES for N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide is CC(=O)NC/C=C(\C)C=O.
What is the InChIKey of N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide?
The InChIKey is KCGBRYQGYSCFOT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(5-9)3-4-8-7(2)10/h3,5H,4H2,1-2H3,(H,8,10)/b6-3+.
What are the key properties of N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide?
N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide has a molecular weight of 141.17 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methyl-4-oxobut-2-enyl]acetamide is sourced from PubChem (CID 142959349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).