N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)

C13H21NO3 — CID 88842550

IUPACN-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)
SMILESC=CC=CNC(=O)C=C.CC(C)=O.CC(C)=O
InChIInChI=1S/C7H9NO.2C3H6O/c1-3-5-6-8-7(9)4-2;2*1-3(2)4/h3-6H,1-2H2,(H,8,9);2*1-2H3
InChIKeyGISCPVOOMHAEJZ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.18
Rot. Bonds3

About N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)

N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one) (PubChem CID 88842550) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one).

Molecular Properties

Compound NameN-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)
PubChem CID88842550
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC NameN-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)
SMILESC=CC=CNC(=O)C=C.CC(C)=O.CC(C)=O
InChIInChI=1S/C7H9NO.2C3H6O/c1-3-5-6-8-7(9)4-2;2*1-3(2)4/h3-6H,1-2H2,(H,8,9);2*1-2H3
InChIKeyGISCPVOOMHAEJZ-UHFFFAOYSA-N
XLogP2.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)?
The IUPAC name of N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one) (CID 88842550) is N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one).
What is the SMILES notation for N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)?
The canonical SMILES for N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one) is C=CC=CNC(=O)C=C.CC(C)=O.CC(C)=O.
What is the InChIKey of N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)?
The InChIKey is GISCPVOOMHAEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.2C3H6O/c1-3-5-6-8-7(9)4-2;2*1-3(2)4/h3-6H,1-2H2,(H,8,9);2*1-2H3.
What are the key properties of N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)?
N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one) has a molecular weight of 239.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one) is sourced from PubChem (CID 88842550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).