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

C16H24F2O2 — CID 143291806

IUPAC1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane
SMILESCCO/C=C/C=C(OCC1CCC(C)CC1)\C(F)=C\F
InChIInChI=1S/C16H24F2O2/c1-3-19-10-4-5-16(15(18)11-17)20-12-14-8-6-13(2)7-9-14/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3/b10-4+,15-11-,16-5+
InChIKeyCBBFPJWVUFYAHI-FCMYNVCESA-N
MW286.36 g/mol
LogP5.04
Rot. Bonds7

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

1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane (PubChem CID 143291806) has the molecular formula C16H24F2O2 and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane
PubChem CID143291806
Molecular FormulaC16H24F2O2
Molecular Weight286.36 g/mol
Exact Mass286.17
IUPAC Name1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane
SMILESCCO/C=C/C=C(OCC1CCC(C)CC1)\C(F)=C\F
InChIInChI=1S/C16H24F2O2/c1-3-19-10-4-5-16(15(18)11-17)20-12-14-8-6-13(2)7-9-14/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3/b10-4+,15-11-,16-5+
InChIKeyCBBFPJWVUFYAHI-FCMYNVCESA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.36
LogP ≤ 55.04
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

(1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol
CID 126626604
(1E,3E,5Z)-4-(cyclohexylmethoxy)-5,6-difluorohexa-1,3,5-trien-1-ol
CID 126626802
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
1-cyclohexyl-4-[[(2E,4Z)-4,5-difluorohexa-2,4-dien-3-yl]oxymethyl]cyclohexane
CID 134447489
2,3-Difluoro-1-methoxy-4-[(4-methylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
CID 134448309
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-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
CID 135161186

Frequently Asked Questions

What is the IUPAC name of 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane?
The IUPAC name of 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane (CID 143291806) is 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane?
The canonical SMILES for 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane is CCO/C=C/C=C(OCC1CCC(C)CC1)\C(F)=C\F.
What is the InChIKey of 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane?
The InChIKey is CBBFPJWVUFYAHI-FCMYNVCESA-N. The full InChI is InChI=1S/C16H24F2O2/c1-3-19-10-4-5-16(15(18)11-17)20-12-14-8-6-13(2)7-9-14/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3/b10-4+,15-11-,16-5+.
What are the key properties of 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane?
1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane has a molecular weight of 286.36 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane is sourced from PubChem (CID 143291806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).