3-methyl-N-(3-oxopropyl)but-2-enamide

C8H13NO2 — CID 86023877

IUPAC3-methyl-N-(3-oxopropyl)but-2-enamide
SMILESCC(C)=CC(=O)NCCC=O
InChIInChI=1S/C8H13NO2/c1-7(2)6-8(11)9-4-3-5-10/h5-6H,3-4H2,1-2H3,(H,9,11)
InChIKeyVNVCCHXGWLFUHW-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.66
Rot. Bonds4

About 3-methyl-N-(3-oxopropyl)but-2-enamide

3-methyl-N-(3-oxopropyl)but-2-enamide (PubChem CID 86023877) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-methyl-N-(3-oxopropyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(3-oxopropyl)but-2-enamide
PubChem CID86023877
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-methyl-N-(3-oxopropyl)but-2-enamide
SMILESCC(C)=CC(=O)NCCC=O
InChIInChI=1S/C8H13NO2/c1-7(2)6-8(11)9-4-3-5-10/h5-6H,3-4H2,1-2H3,(H,9,11)
InChIKeyVNVCCHXGWLFUHW-UHFFFAOYSA-N
XLogP0.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methacrylamidoacetaldehyde
CID 22616736
But-2-enoic acid, amide, 3-methyl-N-methallyl-
CID 12352786
(E)-N-(3-oxopropyl)but-2-enamide
CID 55298836
5-Oxo-2,5-dihydro-1H-pyrrole-3-carbaldehyde
CID 13794993
(E)-2-methyl-N-propylbut-2-enamide
CID 18927838
4-Methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde
CID 20648981
N-(2,2-dimethyl-3-oxopropyl)-2-methylprop-2-enamide
CID 22723738
N-(2,2-dimethyl-3-oxopropyl)prop-2-enamide
CID 23049453
N'-ethyl-N,2-dimethylbut-2-enediamide
CID 54294170
3-methyl-N-propylbut-2-enamide
CID 55207941
Methyl 3-(3-methylbut-2-enoylamino)propanoate
CID 60637126
N-(3-methoxypropyl)-3-methylbut-2-enamide
CID 84367853

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-oxopropyl)but-2-enamide?
The IUPAC name of 3-methyl-N-(3-oxopropyl)but-2-enamide (CID 86023877) is 3-methyl-N-(3-oxopropyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(3-oxopropyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(3-oxopropyl)but-2-enamide is CC(C)=CC(=O)NCCC=O.
What is the InChIKey of 3-methyl-N-(3-oxopropyl)but-2-enamide?
The InChIKey is VNVCCHXGWLFUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7(2)6-8(11)9-4-3-5-10/h5-6H,3-4H2,1-2H3,(H,9,11).
What are the key properties of 3-methyl-N-(3-oxopropyl)but-2-enamide?
3-methyl-N-(3-oxopropyl)but-2-enamide has a molecular weight of 155.20 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-oxopropyl)but-2-enamide is sourced from PubChem (CID 86023877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).