2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide

C13H18F3NO3 — CID 167066621

IUPAC2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=C/C=C(\C=C/CCOCC(=O)NCC(F)(F)F)OC
InChIInChI=1S/C13H18F3NO3/c1-3-6-11(19-2)7-4-5-8-20-9-12(18)17-10-13(14,15)16/h3-4,6-7H,1,5,8-10H2,2H3,(H,17,18)/b7-4-,11-6+
InChIKeyZLOLTXHEWKSRDV-MBHGMHKNSA-N
MW293.29 g/mol
LogP2.34
Rot. Bonds9

About 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 167066621) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID167066621
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=C/C=C(\C=C/CCOCC(=O)NCC(F)(F)F)OC
InChIInChI=1S/C13H18F3NO3/c1-3-6-11(19-2)7-4-5-8-20-9-12(18)17-10-13(14,15)16/h3-4,6-7H,1,5,8-10H2,2H3,(H,17,18)/b7-4-,11-6+
InChIKeyZLOLTXHEWKSRDV-MBHGMHKNSA-N
XLogP2.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 167066621) is 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide is C=C/C=C(\C=C/CCOCC(=O)NCC(F)(F)F)OC.
What is the InChIKey of 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZLOLTXHEWKSRDV-MBHGMHKNSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-3-6-11(19-2)7-4-5-8-20-9-12(18)17-10-13(14,15)16/h3-4,6-7H,1,5,8-10H2,2H3,(H,17,18)/b7-4-,11-6+.
What are the key properties of 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 293.29 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-5-methoxyocta-3,5,7-trienoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 167066621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).