[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C28H38F12O8 — CID 58030950

IUPAC[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C28H38F12O8/c1-10-22(8,25(29,30)31)17(41)44-16-12-14(23(9,26(32,33)34)47-18(42)45-20(2,3)4)11-15(13-16)24(27(35,36)37,28(38,39)40)48-19(43)46-21(5,6)7/h14-16H,10-13H2,1-9H3
InChIKeyZEDPXOSHVVXWLH-UHFFFAOYSA-N
MW730.58 g/mol
LogP9.38
Rot. Bonds7

About [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58030950) has the molecular formula C28H38F12O8 and a molecular weight of 730.58 g/mol. Its IUPAC name is [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58030950
Molecular FormulaC28H38F12O8
Molecular Weight730.58 g/mol
Exact Mass730.24
IUPAC Name[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C28H38F12O8/c1-10-22(8,25(29,30)31)17(41)44-16-12-14(23(9,26(32,33)34)47-18(42)45-20(2,3)4)11-15(13-16)24(27(35,36)37,28(38,39)40)48-19(43)46-21(5,6)7/h14-16H,10-13H2,1-9H3
InChIKeyZEDPXOSHVVXWLH-UHFFFAOYSA-N
XLogP9.38
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.58
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58030950) is [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZEDPXOSHVVXWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F12O8/c1-10-22(8,25(29,30)31)17(41)44-16-12-14(23(9,26(32,33)34)47-18(42)45-20(2,3)4)11-15(13-16)24(27(35,36)37,28(38,39)40)48-19(43)46-21(5,6)7/h14-16H,10-13H2,1-9H3.
What are the key properties of [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 730.58 g/mol, XLogP of 9.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58030950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).