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

C22H34F2O2 — CID 143243695

IUPAC1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCOC(/C=C\C(=C\F)OCC1CCC(C2CCC(C)CC2)CC1)=C\F
InChIInChI=1S/C22H34F2O2/c1-3-25-21(14-23)12-13-22(15-24)26-16-18-6-10-20(11-7-18)19-8-4-17(2)5-9-19/h12-15,17-20H,3-11,16H2,1-2H3/b13-12-,21-14-,22-15-
InChIKeyLDFZCYBMSJMTBJ-HVROQTHFSA-N
MW368.51 g/mol
LogP6.85
Rot. Bonds8

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

1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 143243695) has the molecular formula C22H34F2O2 and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID143243695
Molecular FormulaC22H34F2O2
Molecular Weight368.51 g/mol
Exact Mass368.25
IUPAC Name1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCOC(/C=C\C(=C\F)OCC1CCC(C2CCC(C)CC2)CC1)=C\F
InChIInChI=1S/C22H34F2O2/c1-3-25-21(14-23)12-13-22(15-24)26-16-18-6-10-20(11-7-18)19-8-4-17(2)5-9-19/h12-15,17-20H,3-11,16H2,1-2H3/b13-12-,21-14-,22-15-
InChIKeyLDFZCYBMSJMTBJ-HVROQTHFSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane with MolForge

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Related Compounds

2,3-Difluoro-1-(4-methylcyclohexyl)-4-prop-2-enoxycyclohexane
CID 20645952
1-(3-Fluoropropyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
CID 54120049
1,1-Difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane
CID 59499054
1,5-Difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,3-diene
CID 88372374
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
2,3-Difluoro-1-(2-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane
CID 118181647
1-Ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane
CID 118181687
2,3-Difluoro-1-(2-fluoro-4-prop-2-enoxycyclohexyl)-4-methoxycyclohexane
CID 118181694
1-Butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane
CID 118181701
2,3-Difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-methoxycyclohexane
CID 118181706
2,3-Difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane
CID 118181731

Frequently Asked Questions

What is the IUPAC name of 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane (CID 143243695) is 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane is CCOC(/C=C\C(=C\F)OCC1CCC(C2CCC(C)CC2)CC1)=C\F.
What is the InChIKey of 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is LDFZCYBMSJMTBJ-HVROQTHFSA-N. The full InChI is InChI=1S/C22H34F2O2/c1-3-25-21(14-23)12-13-22(15-24)26-16-18-6-10-20(11-7-18)19-8-4-17(2)5-9-19/h12-15,17-20H,3-11,16H2,1-2H3/b13-12-,21-14-,22-15-.
What are the key properties of 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 368.51 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 143243695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).