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

C17H24F2O2 — CID 143243684

IUPAC1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
SMILESC=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC1
InChIInChI=1S/C17H24F2O2/c1-5-14-7-9-15(10-8-14)11-21-13(4)17(19)16(18)12(3)20-6-2/h5,14-15H,1,3-4,6-11H2,2H3/b17-16-
InChIKeyVAXLEFDAVXXFNB-MSUUIHNZSA-N
MW298.37 g/mol
LogP5.21
Rot. Bonds8

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

1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane (PubChem CID 143243684) has the molecular formula C17H24F2O2 and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane.

Molecular Properties

Compound Name1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
PubChem CID143243684
Molecular FormulaC17H24F2O2
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
SMILESC=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC1
InChIInChI=1S/C17H24F2O2/c1-5-14-7-9-15(10-8-14)11-21-13(4)17(19)16(18)12(3)20-6-2/h5,14-15H,1,3-4,6-11H2,2H3/b17-16-
InChIKeyVAXLEFDAVXXFNB-MSUUIHNZSA-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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Related Compounds

1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane
CID 126727504
1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
CID 126727545
1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
CID 126727546
1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
CID 126727553
1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane
CID 126727581
(3Z)-5-[(4-ethenylcyclohexyl)methoxy]-3,4-difluorohexa-1,3,5-trien-2-ol
CID 126727582
5,7-Difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
CID 130435945
2,3-Difluoro-1-methoxy-4-[(4-methylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
CID 134448309
1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
CID 135161186
1-[[(3Z,5Z)-6-ethoxy-4,5-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane
CID 135161219
3-(3-Cyclohexylpropoxy)-1,5-difluoro-6-methylcyclohexa-1,3-diene
CID 141896225
1-[[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
CID 141967579

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane?
The IUPAC name of 1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane (CID 143243684) is 1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane.
What is the SMILES notation for 1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane?
The canonical SMILES for 1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane is C=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC1.
What is the InChIKey of 1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane?
The InChIKey is VAXLEFDAVXXFNB-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H24F2O2/c1-5-14-7-9-15(10-8-14)11-21-13(4)17(19)16(18)12(3)20-6-2/h5,14-15H,1,3-4,6-11H2,2H3/b17-16-.
What are the key properties of 1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane?
1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-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-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane is sourced from PubChem (CID 143243684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).