2-methyl-4-oxo-N-propanoylbutanamide

C8H13NO3 — CID 88609847

IUPAC2-methyl-4-oxo-N-propanoylbutanamide
SMILESCCC(=O)NC(=O)C(C)CC=O
InChIInChI=1S/C8H13NO3/c1-3-7(11)9-8(12)6(2)4-5-10/h5-6H,3-4H2,1-2H3,(H,9,11,12)
InChIKeyHHUBXTCGKMJWQC-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.26
Rot. Bonds4

About 2-methyl-4-oxo-N-propanoylbutanamide

2-methyl-4-oxo-N-propanoylbutanamide (PubChem CID 88609847) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-propanoylbutanamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-propanoylbutanamide
PubChem CID88609847
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-methyl-4-oxo-N-propanoylbutanamide
SMILESCCC(=O)NC(=O)C(C)CC=O
InChIInChI=1S/C8H13NO3/c1-3-7(11)9-8(12)6(2)4-5-10/h5-6H,3-4H2,1-2H3,(H,9,11,12)
InChIKeyHHUBXTCGKMJWQC-UHFFFAOYSA-N
XLogP0.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-N-propanoylbutanamide?
The IUPAC name of 2-methyl-4-oxo-N-propanoylbutanamide (CID 88609847) is 2-methyl-4-oxo-N-propanoylbutanamide.
What is the SMILES notation for 2-methyl-4-oxo-N-propanoylbutanamide?
The canonical SMILES for 2-methyl-4-oxo-N-propanoylbutanamide is CCC(=O)NC(=O)C(C)CC=O.
What is the InChIKey of 2-methyl-4-oxo-N-propanoylbutanamide?
The InChIKey is HHUBXTCGKMJWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-7(11)9-8(12)6(2)4-5-10/h5-6H,3-4H2,1-2H3,(H,9,11,12).
What are the key properties of 2-methyl-4-oxo-N-propanoylbutanamide?
2-methyl-4-oxo-N-propanoylbutanamide has a molecular weight of 171.20 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-propanoylbutanamide is sourced from PubChem (CID 88609847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).