N-butyl-3-methyl-2-oxobutanamide

C9H17NO2 — CID 15544419

IUPACN-butyl-3-methyl-2-oxobutanamide
SMILESCCCCNC(=O)C(=O)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-9(12)8(11)7(2)3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyYXKQGLAPVLTODC-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.13
Rot. Bonds5

About N-butyl-3-methyl-2-oxobutanamide

N-butyl-3-methyl-2-oxobutanamide (PubChem CID 15544419) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-butyl-3-methyl-2-oxobutanamide.

Molecular Properties

Compound NameN-butyl-3-methyl-2-oxobutanamide
PubChem CID15544419
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-butyl-3-methyl-2-oxobutanamide
SMILESCCCCNC(=O)C(=O)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-9(12)8(11)7(2)3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyYXKQGLAPVLTODC-UHFFFAOYSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-2-oxobutanamide?
The IUPAC name of N-butyl-3-methyl-2-oxobutanamide (CID 15544419) is N-butyl-3-methyl-2-oxobutanamide.
What is the SMILES notation for N-butyl-3-methyl-2-oxobutanamide?
The canonical SMILES for N-butyl-3-methyl-2-oxobutanamide is CCCCNC(=O)C(=O)C(C)C.
What is the InChIKey of N-butyl-3-methyl-2-oxobutanamide?
The InChIKey is YXKQGLAPVLTODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-10-9(12)8(11)7(2)3/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of N-butyl-3-methyl-2-oxobutanamide?
N-butyl-3-methyl-2-oxobutanamide has a molecular weight of 171.24 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-2-oxobutanamide is sourced from PubChem (CID 15544419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).