6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane

C37H60F12O4 — CID 142139370

IUPAC6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane
SMILESCC(OCC(C)C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)C(C)(CC(C)(C)C(C)(CC(C)(C)C)C1CCCC(C(F)(F)F)(C(F)(F)F)O1)C(C)(C)C
InChIInChI=1S/C37H60F12O4/c1-23(33(36(44,45)46,37(47,48)49)53-26-17-13-14-19-50-26)20-51-24(2)30(11,28(6,7)8)22-29(9,10)31(12,21-27(3,4)5)25-16-15-18-32(52-25,34(38,39)40)35(41,42)43/h23-26H,13-22H2,1-12H3
InChIKeyZHMPLZNPBVFLMD-UHFFFAOYSA-N
MW796.86 g/mol
LogP12.78
Rot. Bonds12

About 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane

6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane (PubChem CID 142139370) has the molecular formula C37H60F12O4 and a molecular weight of 796.86 g/mol. Its IUPAC name is 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane.

Molecular Properties

Compound Name6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane
PubChem CID142139370
Molecular FormulaC37H60F12O4
Molecular Weight796.86 g/mol
Exact Mass796.43
IUPAC Name6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane
SMILESCC(OCC(C)C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)C(C)(CC(C)(C)C(C)(CC(C)(C)C)C1CCCC(C(F)(F)F)(C(F)(F)F)O1)C(C)(C)C
InChIInChI=1S/C37H60F12O4/c1-23(33(36(44,45)46,37(47,48)49)53-26-17-13-14-19-50-26)20-51-24(2)30(11,28(6,7)8)22-29(9,10)31(12,21-27(3,4)5)25-16-15-18-32(52-25,34(38,39)40)35(41,42)43/h23-26H,13-22H2,1-12H3
InChIKeyZHMPLZNPBVFLMD-UHFFFAOYSA-N
XLogP12.78
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane?
The IUPAC name of 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane (CID 142139370) is 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane.
What is the SMILES notation for 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane?
The canonical SMILES for 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane is CC(OCC(C)C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)C(C)(CC(C)(C)C(C)(CC(C)(C)C)C1CCCC(C(F)(F)F)(C(F)(F)F)O1)C(C)(C)C.
What is the InChIKey of 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane?
The InChIKey is ZHMPLZNPBVFLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60F12O4/c1-23(33(36(44,45)46,37(47,48)49)53-26-17-13-14-19-50-26)20-51-24(2)30(11,28(6,7)8)22-29(9,10)31(12,21-27(3,4)5)25-16-15-18-32(52-25,34(38,39)40)35(41,42)43/h23-26H,13-22H2,1-12H3.
What are the key properties of 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane?
6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane has a molecular weight of 796.86 g/mol, XLogP of 12.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2,4,5,5,7,8,8-octamethyl-7-[1-[4,4,4-trifluoro-2-methyl-3-(oxan-2-yloxy)-3-(trifluoromethyl)butoxy]ethyl]nonan-4-yl]-2,2-bis(trifluoromethyl)oxane is sourced from PubChem (CID 142139370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).