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

C23H36F2O2 — CID 143291789

IUPAC1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCO/C=C/C/C=C(OCC1CCC(C2CCC(C)CC2)CC1)\C(F)=C\F
InChIInChI=1S/C23H36F2O2/c1-3-26-15-5-4-6-23(22(25)16-24)27-17-19-9-13-21(14-10-19)20-11-7-18(2)8-12-20/h5-6,15-16,18-21H,3-4,7-14,17H2,1-2H3/b15-5+,22-16-,23-6+
InChIKeyZESBXPVLKXZNAF-SLPUJRGXSA-N
MW382.54 g/mol
LogP7.24
Rot. Bonds9

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

1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 143291789) has the molecular formula C23H36F2O2 and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID143291789
Molecular FormulaC23H36F2O2
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCO/C=C/C/C=C(OCC1CCC(C2CCC(C)CC2)CC1)\C(F)=C\F
InChIInChI=1S/C23H36F2O2/c1-3-26-15-5-4-6-23(22(25)16-24)27-17-19-9-13-21(14-10-19)20-11-7-18(2)8-12-20/h5-6,15-16,18-21H,3-4,7-14,17H2,1-2H3/b15-5+,22-16-,23-6+
InChIKeyZESBXPVLKXZNAF-SLPUJRGXSA-N
XLogP7.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 57.24
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-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane (CID 143291789) is 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane is CCO/C=C/C/C=C(OCC1CCC(C2CCC(C)CC2)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-(4-methylcyclohexyl)cyclohexane?
The InChIKey is ZESBXPVLKXZNAF-SLPUJRGXSA-N. The full InChI is InChI=1S/C23H36F2O2/c1-3-26-15-5-4-6-23(22(25)16-24)27-17-19-9-13-21(14-10-19)20-11-7-18(2)8-12-20/h5-6,15-16,18-21H,3-4,7-14,17H2,1-2H3/b15-5+,22-16-,23-6+.
What are the key properties of 1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 382.54 g/mol, XLogP of 7.24, 9 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-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 143291789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).