2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide

C12H18FNO2 — CID 142528171

IUPAC2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide
SMILESC/C=C(C)\C(F)=C/C(=C\C)OCC(=O)NC
InChIInChI=1S/C12H18FNO2/c1-5-9(3)11(13)7-10(6-2)16-8-12(15)14-4/h5-7H,8H2,1-4H3,(H,14,15)/b9-5-,10-6+,11-7+
InChIKeyFEBJFQLIVYGZOC-POSDUOPQSA-N
MW227.28 g/mol
LogP2.47
Rot. Bonds5

About 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide

2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide (PubChem CID 142528171) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide
PubChem CID142528171
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide
SMILESC/C=C(C)\C(F)=C/C(=C\C)OCC(=O)NC
InChIInChI=1S/C12H18FNO2/c1-5-9(3)11(13)7-10(6-2)16-8-12(15)14-4/h5-7H,8H2,1-4H3,(H,14,15)/b9-5-,10-6+,11-7+
InChIKeyFEBJFQLIVYGZOC-POSDUOPQSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide (CID 142528171) is 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide is C/C=C(C)\C(F)=C/C(=C\C)OCC(=O)NC.
What is the InChIKey of 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide?
The InChIKey is FEBJFQLIVYGZOC-POSDUOPQSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-5-9(3)11(13)7-10(6-2)16-8-12(15)14-4/h5-7H,8H2,1-4H3,(H,14,15)/b9-5-,10-6+,11-7+.
What are the key properties of 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide?
2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide has a molecular weight of 227.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6Z)-5-fluoro-6-methylocta-2,4,6-trien-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 142528171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).