1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane

C17H24F2O2 — CID 126727553

IUPAC1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
SMILESC=CC1CCC(CO/C=C/C=C(OCC)\C(F)=C\F)CC1
InChIInChI=1S/C17H24F2O2/c1-3-14-7-9-15(10-8-14)13-20-11-5-6-17(21-4-2)16(19)12-18/h3,5-6,11-12,14-15H,1,4,7-10,13H2,2H3/b11-5+,16-12-,17-6+
InChIKeyPRWWPUFKOUPQSP-JHRXLJOSSA-N
MW298.37 g/mol
LogP5.21
Rot. Bonds8

About 1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane

1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane (PubChem CID 126727553) has the molecular formula C17H24F2O2 and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane.

Molecular Properties

Compound Name1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
PubChem CID126727553
Molecular FormulaC17H24F2O2
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
SMILESC=CC1CCC(CO/C=C/C=C(OCC)\C(F)=C\F)CC1
InChIInChI=1S/C17H24F2O2/c1-3-14-7-9-15(10-8-14)13-20-11-5-6-17(21-4-2)16(19)12-18/h3,5-6,11-12,14-15H,1,4,7-10,13H2,2H3/b11-5+,16-12-,17-6+
InChIKeyPRWWPUFKOUPQSP-JHRXLJOSSA-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-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane?
The IUPAC name of 1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane (CID 126727553) is 1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane.
What is the SMILES notation for 1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane?
The canonical SMILES for 1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane is C=CC1CCC(CO/C=C/C=C(OCC)\C(F)=C\F)CC1.
What is the InChIKey of 1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane?
The InChIKey is PRWWPUFKOUPQSP-JHRXLJOSSA-N. The full InChI is InChI=1S/C17H24F2O2/c1-3-14-7-9-15(10-8-14)13-20-11-5-6-17(21-4-2)16(19)12-18/h3,5-6,11-12,14-15H,1,4,7-10,13H2,2H3/b11-5+,16-12-,17-6+.
What are the key properties of 1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane?
1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]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-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane is sourced from PubChem (CID 126727553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).