N,N-diethyl-3-oxobutanamide

C8H15NO2 — CID 16699

IUPACN,N-diethyl-3-oxobutanamide
SMILESCCN(CC)C(=O)CC(C)=O
InChIInChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h4-6H2,1-3H3
InChIKeyNTMXFHGYWJIAAE-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.83
Rot. Bonds4

About N,N-diethyl-3-oxobutanamide

N,N-diethyl-3-oxobutanamide (PubChem CID 16699) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is N,N-diethyl-3-oxobutanamide.

Molecular Properties

Compound NameN,N-diethyl-3-oxobutanamide
PubChem CID16699
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC NameN,N-diethyl-3-oxobutanamide
SMILESCCN(CC)C(=O)CC(C)=O
InChIInChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h4-6H2,1-3H3
InChIKeyNTMXFHGYWJIAAE-UHFFFAOYSA-N
XLogP0.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-diethyl-3-oxobutanamide?
The IUPAC name of N,N-diethyl-3-oxobutanamide (CID 16699) is N,N-diethyl-3-oxobutanamide.
What is the SMILES notation for N,N-diethyl-3-oxobutanamide?
The canonical SMILES for N,N-diethyl-3-oxobutanamide is CCN(CC)C(=O)CC(C)=O.
What is the InChIKey of N,N-diethyl-3-oxobutanamide?
The InChIKey is NTMXFHGYWJIAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h4-6H2,1-3H3.
What are the key properties of N,N-diethyl-3-oxobutanamide?
N,N-diethyl-3-oxobutanamide has a molecular weight of 157.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-oxobutanamide is sourced from PubChem (CID 16699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).