N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide

C12H17NO4 — CID 135244700

IUPACN-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide
SMILESC=C(/C=C\C(CNC(=O)C=O)=C(/C)OC)OC
InChIInChI=1S/C12H17NO4/c1-9(16-3)5-6-11(10(2)17-4)7-13-12(15)8-14/h5-6,8H,1,7H2,2-4H3,(H,13,15)/b6-5-,11-10-
InChIKeyGDGBQSHPEHFREJ-VIFBMRGNSA-N
MW239.27 g/mol
LogP0.94
Rot. Bonds7

About N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide

N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide (PubChem CID 135244700) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide
PubChem CID135244700
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC NameN-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide
SMILESC=C(/C=C\C(CNC(=O)C=O)=C(/C)OC)OC
InChIInChI=1S/C12H17NO4/c1-9(16-3)5-6-11(10(2)17-4)7-13-12(15)8-14/h5-6,8H,1,7H2,2-4H3,(H,13,15)/b6-5-,11-10-
InChIKeyGDGBQSHPEHFREJ-VIFBMRGNSA-N
XLogP0.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide?
The IUPAC name of N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide (CID 135244700) is N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide.
What is the SMILES notation for N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide?
The canonical SMILES for N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide is C=C(/C=C\C(CNC(=O)C=O)=C(/C)OC)OC.
What is the InChIKey of N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide?
The InChIKey is GDGBQSHPEHFREJ-VIFBMRGNSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9(16-3)5-6-11(10(2)17-4)7-13-12(15)8-14/h5-6,8H,1,7H2,2-4H3,(H,13,15)/b6-5-,11-10-.
What are the key properties of N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide?
N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide has a molecular weight of 239.27 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide is sourced from PubChem (CID 135244700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).