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

C23H34F2O2 — CID 143243683

IUPAC1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane
SMILESC=CC1CCC(C2CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC2)CC1
InChIInChI=1S/C23H34F2O2/c1-5-18-7-11-20(12-8-18)21-13-9-19(10-14-21)15-27-17(4)23(25)22(24)16(3)26-6-2/h5,18-21H,1,3-4,6-15H2,2H3/b23-22-
InChIKeyQUEOLDIRQQMVMU-FCQUAONHSA-N
MW380.52 g/mol
LogP7.02
Rot. Bonds9

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

1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane (PubChem CID 143243683) has the molecular formula C23H34F2O2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane
PubChem CID143243683
Molecular FormulaC23H34F2O2
Molecular Weight380.52 g/mol
Exact Mass380.25
IUPAC Name1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane
SMILESC=CC1CCC(C2CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC2)CC1
InChIInChI=1S/C23H34F2O2/c1-5-18-7-11-20(12-8-18)21-13-9-19(10-14-21)15-27-17(4)23(25)22(24)16(3)26-6-2/h5,18-21H,1,3-4,6-15H2,2H3/b23-22-
InChIKeyQUEOLDIRQQMVMU-FCQUAONHSA-N
XLogP7.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 57.02
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-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane (CID 143243683) is 1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane is C=CC1CCC(C2CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC2)CC1.
What is the InChIKey of 1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane?
The InChIKey is QUEOLDIRQQMVMU-FCQUAONHSA-N. The full InChI is InChI=1S/C23H34F2O2/c1-5-18-7-11-20(12-8-18)21-13-9-19(10-14-21)15-27-17(4)23(25)22(24)16(3)26-6-2/h5,18-21H,1,3-4,6-15H2,2H3/b23-22-.
What are the key properties of 1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane?
1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane has a molecular weight of 380.52 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 143243683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).