1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane

C22H34F2O2 — CID 135161171

IUPAC1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESC=C/C(OCC)=C(F)\C(F)=C\OCC1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C22H34F2O2/c1-4-21(26-5-2)22(24)20(23)15-25-14-17-8-12-19(13-9-17)18-10-6-16(3)7-11-18/h4,15-19H,1,5-14H2,2-3H3/b20-15-,22-21-
InChIKeyOLDBHRSPYSPRMC-JARRNZGFSA-N
MW368.51 g/mol
LogP6.85
Rot. Bonds8

About 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane

1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 135161171) has the molecular formula C22H34F2O2 and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID135161171
Molecular FormulaC22H34F2O2
Molecular Weight368.51 g/mol
Exact Mass368.25
IUPAC Name1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESC=C/C(OCC)=C(F)\C(F)=C\OCC1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C22H34F2O2/c1-4-21(26-5-2)22(24)20(23)15-25-14-17-8-12-19(13-9-17)18-10-6-16(3)7-11-18/h4,15-19H,1,5-14H2,2-3H3/b20-15-,22-21-
InChIKeyOLDBHRSPYSPRMC-JARRNZGFSA-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'}

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Related Compounds

3-Ethoxy-6-[4-[[4-(4-ethylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-1,2-difluorocyclohexa-1,3-diene
CID 68362008
3-[[4-(2,3-Difluoro-4-methoxycyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-6-(4-ethylcyclohexyl)-1,2-difluorocyclohexa-1,3-diene
CID 68362115
1,5-Difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,3-diene
CID 88372341
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-[difluoro-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
CID 117943421
(1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol
CID 126626604
(1Z,3Z,5Z)-5-[(4-cyclohexylcyclohexyl)methoxy]-1,6-difluorohexa-1,3,5-trien-2-ol
CID 126626706
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
(3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol
CID 126727550
1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane
CID 126727581
1-cyclohexyl-4-[[(2E,4Z)-4,5-difluorohexa-2,4-dien-3-yl]oxymethyl]cyclohexane
CID 134447489

Frequently Asked Questions

What is the IUPAC name of 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane (CID 135161171) is 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane is C=C/C(OCC)=C(F)\C(F)=C\OCC1CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is OLDBHRSPYSPRMC-JARRNZGFSA-N. The full InChI is InChI=1S/C22H34F2O2/c1-4-21(26-5-2)22(24)20(23)15-25-14-17-8-12-19(13-9-17)18-10-6-16(3)7-11-18/h4,15-19H,1,5-14H2,2-3H3/b20-15-,22-21-.
What are the key properties of 1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-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)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 135161171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).