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

C10H17NO — CID 10877509

IUPACN-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide
SMILESC=C/C=C/N(C(=O)CC)C(C)C
InChIInChI=1S/C10H17NO/c1-5-7-8-11(9(3)4)10(12)6-2/h5,7-9H,1,6H2,2-4H3/b8-7+
InChIKeyKTKVSTDPTCUNCR-BQYQJAHWSA-N
MW167.25 g/mol
LogP2.33
Rot. Bonds4

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

N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide (PubChem CID 10877509) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide
PubChem CID10877509
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide
SMILESC=C/C=C/N(C(=O)CC)C(C)C
InChIInChI=1S/C10H17NO/c1-5-7-8-11(9(3)4)10(12)6-2/h5,7-9H,1,6H2,2-4H3/b8-7+
InChIKeyKTKVSTDPTCUNCR-BQYQJAHWSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
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]-N-propan-2-ylpropanamide?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide (CID 10877509) is N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide is C=C/C=C/N(C(=O)CC)C(C)C.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide?
The InChIKey is KTKVSTDPTCUNCR-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-7-8-11(9(3)4)10(12)6-2/h5,7-9H,1,6H2,2-4H3/b8-7+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide?
N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide has a molecular weight of 167.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 10877509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).