1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane

C18H27F3O — CID 134447539

IUPAC1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane
SMILESC/C(F)=C(F)\C(=C/F)OCC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C18H27F3O/c1-13(20)18(21)17(11-19)22-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h11,14-16H,2-10,12H2,1H3/b17-11+,18-13-
InChIKeyJOKPIXICQWNBKR-JAFZKPNWSA-N
MW316.41 g/mol
LogP6.37
Rot. Bonds5

About 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane

1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane (PubChem CID 134447539) has the molecular formula C18H27F3O and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane
PubChem CID134447539
Molecular FormulaC18H27F3O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane
SMILESC/C(F)=C(F)\C(=C/F)OCC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C18H27F3O/c1-13(20)18(21)17(11-19)22-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h11,14-16H,2-10,12H2,1H3/b17-11+,18-13-
InChIKeyJOKPIXICQWNBKR-JAFZKPNWSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane with MolForge

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Related Compounds

1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane
CID 89228841
1-[difluoro-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
CID 117943421
(1Z,3Z,5Z)-5-[(4-cyclohexylcyclohexyl)methoxy]-1,6-difluorohexa-1,3,5-trien-2-ol
CID 126626706
1-cyclohexyl-4-[[(2E,4Z)-4,5-difluorohexa-2,4-dien-3-yl]oxymethyl]cyclohexane
CID 134447489
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
CID 134467415
1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
CID 135161125
1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane
CID 135161171
1-cyclohexyl-4-[[(3Z)-5-(cyclohexylmethoxy)-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
CID 142377099
1-ethenyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane
CID 143243683
1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
CID 143243695
1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane
CID 143243700
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
CID 143286437

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane?
The IUPAC name of 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane (CID 134447539) is 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane is C/C(F)=C(F)\C(=C/F)OCC1CCC(C2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane?
The InChIKey is JOKPIXICQWNBKR-JAFZKPNWSA-N. The full InChI is InChI=1S/C18H27F3O/c1-13(20)18(21)17(11-19)22-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h11,14-16H,2-10,12H2,1H3/b17-11+,18-13-.
What are the key properties of 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane?
1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane has a molecular weight of 316.41 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[[(1E,3Z)-1,3,4-trifluoropenta-1,3-dien-2-yl]oxymethyl]cyclohexane is sourced from PubChem (CID 134447539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).