4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane

C21H36F6O2 — CID 58761453

IUPAC4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane
SMILESCCCC(F)(F)C(CC(F)CC)(OCOC1CC(C)CCC1C(C)C)C(F)(F)F
InChIInChI=1S/C21H36F6O2/c1-6-10-20(23,24)19(21(25,26)27,12-16(22)7-2)29-13-28-18-11-15(5)8-9-17(18)14(3)4/h14-18H,6-13H2,1-5H3
InChIKeyIWFLCZWZMOOMSC-UHFFFAOYSA-N
MW434.51 g/mol
LogP7.31
Rot. Bonds11

About 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane

4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane (PubChem CID 58761453) has the molecular formula C21H36F6O2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane.

Molecular Properties

Compound Name4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane
PubChem CID58761453
Molecular FormulaC21H36F6O2
Molecular Weight434.51 g/mol
Exact Mass434.26
IUPAC Name4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane
SMILESCCCC(F)(F)C(CC(F)CC)(OCOC1CC(C)CCC1C(C)C)C(F)(F)F
InChIInChI=1S/C21H36F6O2/c1-6-10-20(23,24)19(21(25,26)27,12-16(22)7-2)29-13-28-18-11-15(5)8-9-17(18)14(3)4/h14-18H,6-13H2,1-5H3
InChIKeyIWFLCZWZMOOMSC-UHFFFAOYSA-N
XLogP7.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane?
The IUPAC name of 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane (CID 58761453) is 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane.
What is the SMILES notation for 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane?
The canonical SMILES for 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane is CCCC(F)(F)C(CC(F)CC)(OCOC1CC(C)CCC1C(C)C)C(F)(F)F.
What is the InChIKey of 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane?
The InChIKey is IWFLCZWZMOOMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F6O2/c1-6-10-20(23,24)19(21(25,26)27,12-16(22)7-2)29-13-28-18-11-15(5)8-9-17(18)14(3)4/h14-18H,6-13H2,1-5H3.
What are the key properties of 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane?
4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane has a molecular weight of 434.51 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane is sourced from PubChem (CID 58761453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).