1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane

C15H22F2O2 — CID 126727545

IUPAC1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
SMILESCOC(=C/C=C/OCC1CCC(C)CC1)/C(F)=C/F
InChIInChI=1S/C15H22F2O2/c1-12-5-7-13(8-6-12)11-19-9-3-4-15(18-2)14(17)10-16/h3-4,9-10,12-13H,5-8,11H2,1-2H3/b9-3+,14-10-,15-4+
InChIKeyZAYQXZPNAXXPQD-NGSQYMHDSA-N
MW272.33 g/mol
LogP4.65
Rot. Bonds6

About 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane

1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane (PubChem CID 126727545) has the molecular formula C15H22F2O2 and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
PubChem CID126727545
Molecular FormulaC15H22F2O2
Molecular Weight272.33 g/mol
Exact Mass272.16
IUPAC Name1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
SMILESCOC(=C/C=C/OCC1CCC(C)CC1)/C(F)=C/F
InChIInChI=1S/C15H22F2O2/c1-12-5-7-13(8-6-12)11-19-9-3-4-15(18-2)14(17)10-16/h3-4,9-10,12-13H,5-8,11H2,1-2H3/b9-3+,14-10-,15-4+
InChIKeyZAYQXZPNAXXPQD-NGSQYMHDSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane?
The IUPAC name of 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane (CID 126727545) is 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane?
The canonical SMILES for 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane is COC(=C/C=C/OCC1CCC(C)CC1)/C(F)=C/F.
What is the InChIKey of 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane?
The InChIKey is ZAYQXZPNAXXPQD-NGSQYMHDSA-N. The full InChI is InChI=1S/C15H22F2O2/c1-12-5-7-13(8-6-12)11-19-9-3-4-15(18-2)14(17)10-16/h3-4,9-10,12-13H,5-8,11H2,1-2H3/b9-3+,14-10-,15-4+.
What are the key properties of 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane?
1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane has a molecular weight of 272.33 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane is sourced from PubChem (CID 126727545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).