N-(4-oxobutan-2-yl)acetamide

C6H11NO2 — CID 21393674

IUPACN-(4-oxobutan-2-yl)acetamide
SMILESCC(=O)NC(C)CC=O
InChIInChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9)
InChIKeySOYLQPBXNGCSNB-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.10
Rot. Bonds3

About N-(4-oxobutan-2-yl)acetamide

N-(4-oxobutan-2-yl)acetamide (PubChem CID 21393674) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is N-(4-oxobutan-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-oxobutan-2-yl)acetamide
PubChem CID21393674
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC NameN-(4-oxobutan-2-yl)acetamide
SMILESCC(=O)NC(C)CC=O
InChIInChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9)
InChIKeySOYLQPBXNGCSNB-UHFFFAOYSA-N
XLogP0.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Acetamidopropanal
CID 5460495
4-Acetamidobutanal
CID 440850
(2S)-2-amino-N-[(2S)-1-oxopropan-2-yl]propanamide
CID 4369342
N-[(2S)-1-oxopropan-2-yl]acetamide
CID 22802634
3-Methyl-N-(3-oxopropyl)butanamide
CID 22960330
(2S)-2-amino-N-(2-oxoethyl)propanamide
CID 18642412
N-[(2R)-1-oxopropan-2-yl]acetamide
CID 11147694
3-Acetamido-2-methylpropanal
CID 11367000
Acetaminopropanal
CID 12749134
N-acetyl-aminobutanal
CID 21340825
N-(2-oxoethyl)butyramide
CID 28344998
(2R)-2-amino-N-[(2R)-1-oxopropan-2-yl]propanamide
CID 53766987

Frequently Asked Questions

What is the IUPAC name of N-(4-oxobutan-2-yl)acetamide?
The IUPAC name of N-(4-oxobutan-2-yl)acetamide (CID 21393674) is N-(4-oxobutan-2-yl)acetamide.
What is the SMILES notation for N-(4-oxobutan-2-yl)acetamide?
The canonical SMILES for N-(4-oxobutan-2-yl)acetamide is CC(=O)NC(C)CC=O.
What is the InChIKey of N-(4-oxobutan-2-yl)acetamide?
The InChIKey is SOYLQPBXNGCSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9).
What are the key properties of N-(4-oxobutan-2-yl)acetamide?
N-(4-oxobutan-2-yl)acetamide has a molecular weight of 129.16 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxobutan-2-yl)acetamide is sourced from PubChem (CID 21393674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).