1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane

C17H26F2O2 — CID 143291823

IUPAC1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane
SMILESCCO/C=C/C/C=C(OCC1CCC(C)CC1)\C(F)=C\F
InChIInChI=1S/C17H26F2O2/c1-3-20-11-5-4-6-17(16(19)12-18)21-13-15-9-7-14(2)8-10-15/h5-6,11-12,14-15H,3-4,7-10,13H2,1-2H3/b11-5+,16-12-,17-6+
InChIKeyRCIDEYAZJHGLDT-JHRXLJOSSA-N
MW300.39 g/mol
LogP5.43
Rot. Bonds8

About 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane

1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane (PubChem CID 143291823) has the molecular formula C17H26F2O2 and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane
PubChem CID143291823
Molecular FormulaC17H26F2O2
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane
SMILESCCO/C=C/C/C=C(OCC1CCC(C)CC1)\C(F)=C\F
InChIInChI=1S/C17H26F2O2/c1-3-20-11-5-4-6-17(16(19)12-18)21-13-15-9-7-14(2)8-10-15/h5-6,11-12,14-15H,3-4,7-10,13H2,1-2H3/b11-5+,16-12-,17-6+
InChIKeyRCIDEYAZJHGLDT-JHRXLJOSSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.39
LogP ≤ 55.43
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

1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
CID 71018135
1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane
CID 90059064
1-Ethenyl-2,3,5,6-tetrafluoro-4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexa-1,3-diene
CID 118882410
5,5,6,6-Tetrafluoro-1-(4-pentylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121476166
5,5,6,6-Tetrafluoro-1-(4-methylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121478608
1-Methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane
CID 123559813
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
5,7-Difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
CID 130435945

Frequently Asked Questions

What is the IUPAC name of 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane?
The IUPAC name of 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane (CID 143291823) is 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane?
The canonical SMILES for 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane is CCO/C=C/C/C=C(OCC1CCC(C)CC1)\C(F)=C\F.
What is the InChIKey of 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane?
The InChIKey is RCIDEYAZJHGLDT-JHRXLJOSSA-N. The full InChI is InChI=1S/C17H26F2O2/c1-3-20-11-5-4-6-17(16(19)12-18)21-13-15-9-7-14(2)8-10-15/h5-6,11-12,14-15H,3-4,7-10,13H2,1-2H3/b11-5+,16-12-,17-6+.
What are the key properties of 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane?
1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane has a molecular weight of 300.39 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane is sourced from PubChem (CID 143291823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).