3-oxo-N-propanoylbutanamide

C7H11NO3 — CID 12682090

IUPAC3-oxo-N-propanoylbutanamide
SMILESCCC(=O)NC(=O)CC(C)=O
InChIInChI=1S/C7H11NO3/c1-3-6(10)8-7(11)4-5(2)9/h3-4H2,1-2H3,(H,8,10,11)
InChIKeyYWFPUEJQTFTXRX-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.02
Rot. Bonds3

About 3-oxo-N-propanoylbutanamide

3-oxo-N-propanoylbutanamide (PubChem CID 12682090) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-oxo-N-propanoylbutanamide.

Molecular Properties

Compound Name3-oxo-N-propanoylbutanamide
PubChem CID12682090
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name3-oxo-N-propanoylbutanamide
SMILESCCC(=O)NC(=O)CC(C)=O
InChIInChI=1S/C7H11NO3/c1-3-6(10)8-7(11)4-5(2)9/h3-4H2,1-2H3,(H,8,10,11)
InChIKeyYWFPUEJQTFTXRX-UHFFFAOYSA-N
XLogP0.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-propanoylbutanamide?
The IUPAC name of 3-oxo-N-propanoylbutanamide (CID 12682090) is 3-oxo-N-propanoylbutanamide.
What is the SMILES notation for 3-oxo-N-propanoylbutanamide?
The canonical SMILES for 3-oxo-N-propanoylbutanamide is CCC(=O)NC(=O)CC(C)=O.
What is the InChIKey of 3-oxo-N-propanoylbutanamide?
The InChIKey is YWFPUEJQTFTXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-6(10)8-7(11)4-5(2)9/h3-4H2,1-2H3,(H,8,10,11).
What are the key properties of 3-oxo-N-propanoylbutanamide?
3-oxo-N-propanoylbutanamide has a molecular weight of 157.17 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-propanoylbutanamide is sourced from PubChem (CID 12682090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).