N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide

C8H13NO — CID 89223729

IUPACN-[(1E)-buta-1,3-dienyl]-2-methylpropanamide
SMILESC=C/C=C/NC(=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)/b6-5+
InChIKeyVSJONKXXYRRKNS-AATRIKPKSA-N
MW139.20 g/mol
LogP1.46
Rot. Bonds3

About N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide

N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide (PubChem CID 89223729) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-2-methylpropanamide
PubChem CID89223729
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC NameN-[(1E)-buta-1,3-dienyl]-2-methylpropanamide
SMILESC=C/C=C/NC(=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)/b6-5+
InChIKeyVSJONKXXYRRKNS-AATRIKPKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide (CID 89223729) is N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide is C=C/C=C/NC(=O)C(C)C.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide?
The InChIKey is VSJONKXXYRRKNS-AATRIKPKSA-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)/b6-5+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide?
N-[(1E)-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-[(1E)-buta-1,3-dienyl]-2-methylpropanamide is sourced from PubChem (CID 89223729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).