1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane

C17H24F2O2 — CID 126727546

IUPAC1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
SMILESC=CC1CCC(COC(/C=C\C(=C\F)OCC)=C\F)CC1
InChIInChI=1S/C17H24F2O2/c1-3-14-5-7-15(8-6-14)13-21-17(12-19)10-9-16(11-18)20-4-2/h3,9-12,14-15H,1,4-8,13H2,2H3/b10-9-,16-11-,17-12-
InChIKeyWUPPWPIUOFLFDJ-MEYUKYOISA-N
MW298.37 g/mol
LogP5.21
Rot. Bonds8

About 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane

1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane (PubChem CID 126727546) has the molecular formula C17H24F2O2 and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane.

Molecular Properties

Compound Name1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
PubChem CID126727546
Molecular FormulaC17H24F2O2
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
SMILESC=CC1CCC(COC(/C=C\C(=C\F)OCC)=C\F)CC1
InChIInChI=1S/C17H24F2O2/c1-3-14-5-7-15(8-6-14)13-21-17(12-19)10-9-16(11-18)20-4-2/h3,9-12,14-15H,1,4-8,13H2,2H3/b10-9-,16-11-,17-12-
InChIKeyWUPPWPIUOFLFDJ-MEYUKYOISA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.37
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane?
The IUPAC name of 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane (CID 126727546) is 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane.
What is the SMILES notation for 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane?
The canonical SMILES for 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane is C=CC1CCC(COC(/C=C\C(=C\F)OCC)=C\F)CC1.
What is the InChIKey of 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane?
The InChIKey is WUPPWPIUOFLFDJ-MEYUKYOISA-N. The full InChI is InChI=1S/C17H24F2O2/c1-3-14-5-7-15(8-6-14)13-21-17(12-19)10-9-16(11-18)20-4-2/h3,9-12,14-15H,1,4-8,13H2,2H3/b10-9-,16-11-,17-12-.
What are the key properties of 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane?
1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane has a molecular weight of 298.37 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane is sourced from PubChem (CID 126727546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).