1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane

C29H52F2O2 — CID 129228624

IUPAC1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane
SMILESCC1CCC(COC(CCC(CF)OCC2CCC(C3CCC(C)CC3)CC2)C(C)F)CC1
InChIInChI=1S/C29H52F2O2/c1-21-4-8-24(9-5-21)20-33-29(23(3)31)17-16-28(18-30)32-19-25-10-14-27(15-11-25)26-12-6-22(2)7-13-26/h21-29H,4-20H2,1-3H3
InChIKeyXUHYAFIJQSJNEG-UHFFFAOYSA-N
MW470.73 g/mol
LogP8.32
Rot. Bonds12

About 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane

1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane (PubChem CID 129228624) has the molecular formula C29H52F2O2 and a molecular weight of 470.73 g/mol. Its IUPAC name is 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane
PubChem CID129228624
Molecular FormulaC29H52F2O2
Molecular Weight470.73 g/mol
Exact Mass470.39
IUPAC Name1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane
SMILESCC1CCC(COC(CCC(CF)OCC2CCC(C3CCC(C)CC3)CC2)C(C)F)CC1
InChIInChI=1S/C29H52F2O2/c1-21-4-8-24(9-5-21)20-33-29(23(3)31)17-16-28(18-30)32-19-25-10-14-27(15-11-25)26-12-6-22(2)7-13-26/h21-29H,4-20H2,1-3H3
InChIKeyXUHYAFIJQSJNEG-UHFFFAOYSA-N
XLogP8.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.73
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane?
The IUPAC name of 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane (CID 129228624) is 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane?
The canonical SMILES for 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane is CC1CCC(COC(CCC(CF)OCC2CCC(C3CCC(C)CC3)CC2)C(C)F)CC1.
What is the InChIKey of 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane?
The InChIKey is XUHYAFIJQSJNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52F2O2/c1-21-4-8-24(9-5-21)20-33-29(23(3)31)17-16-28(18-30)32-19-25-10-14-27(15-11-25)26-12-6-22(2)7-13-26/h21-29H,4-20H2,1-3H3.
What are the key properties of 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane?
1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane has a molecular weight of 470.73 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,7-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]heptan-3-yl]oxymethyl]-4-methylcyclohexane is sourced from PubChem (CID 129228624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).