N-(2-methylbutyl)-3-oxobutanamide

C9H17NO2 — CID 12920958

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

About N-(2-methylbutyl)-3-oxobutanamide

N-(2-methylbutyl)-3-oxobutanamide (PubChem CID 12920958) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-(2-methylbutyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-methylbutyl)-3-oxobutanamide
PubChem CID12920958
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-(2-methylbutyl)-3-oxobutanamide
SMILESCCC(C)CNC(=O)CC(C)=O
InChIInChI=1S/C9H17NO2/c1-4-7(2)6-10-9(12)5-8(3)11/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyPZBGZYXVEVKSQS-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(2-methylbutyl)-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-3-oxobutanamide?
The IUPAC name of N-(2-methylbutyl)-3-oxobutanamide (CID 12920958) is N-(2-methylbutyl)-3-oxobutanamide.
What is the SMILES notation for N-(2-methylbutyl)-3-oxobutanamide?
The canonical SMILES for N-(2-methylbutyl)-3-oxobutanamide is CCC(C)CNC(=O)CC(C)=O.
What is the InChIKey of N-(2-methylbutyl)-3-oxobutanamide?
The InChIKey is PZBGZYXVEVKSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-7(2)6-10-9(12)5-8(3)11/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of N-(2-methylbutyl)-3-oxobutanamide?
N-(2-methylbutyl)-3-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-(2-methylbutyl)-3-oxobutanamide is sourced from PubChem (CID 12920958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).