N-buta-1,3-dienyl-2-methylpropanamide

C8H13NO — CID 56975603

IUPACN-buta-1,3-dienyl-2-methylpropanamide
SMILESC=CC=CNC(=O)C(C)C
InChIInChI=1S/C8H13NO/c1-4-5-6-9-8(10)7(2)3/h4-7H,1H2,2-3H3,(H,9,10)
InChIKeyVSJONKXXYRRKNS-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.46
Rot. Bonds3

About N-buta-1,3-dienyl-2-methylpropanamide

N-buta-1,3-dienyl-2-methylpropanamide (PubChem CID 56975603) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is N-buta-1,3-dienyl-2-methylpropanamide.

Molecular Properties

Compound NameN-buta-1,3-dienyl-2-methylpropanamide
PubChem CID56975603
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC NameN-buta-1,3-dienyl-2-methylpropanamide
SMILESC=CC=CNC(=O)C(C)C
InChIInChI=1S/C8H13NO/c1-4-5-6-9-8(10)7(2)3/h4-7H,1H2,2-3H3,(H,9,10)
InChIKeyVSJONKXXYRRKNS-UHFFFAOYSA-N
XLogP1.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-buta-1,3-dienyl-2-methylpropanamide 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-buta-1,3-dienyl-2-methylpropanamide?
The IUPAC name of N-buta-1,3-dienyl-2-methylpropanamide (CID 56975603) is N-buta-1,3-dienyl-2-methylpropanamide.
What is the SMILES notation for N-buta-1,3-dienyl-2-methylpropanamide?
The canonical SMILES for N-buta-1,3-dienyl-2-methylpropanamide is C=CC=CNC(=O)C(C)C.
What is the InChIKey of N-buta-1,3-dienyl-2-methylpropanamide?
The InChIKey is VSJONKXXYRRKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-5-6-9-8(10)7(2)3/h4-7H,1H2,2-3H3,(H,9,10).
What are the key properties of N-buta-1,3-dienyl-2-methylpropanamide?
N-buta-1,3-dienyl-2-methylpropanamide has a molecular weight of 139.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dienyl-2-methylpropanamide is sourced from PubChem (CID 56975603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).