[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

C20H33F3O5 — CID 58030935

IUPAC[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC1
InChIInChI=1S/C20H33F3O5/c1-8-18(5,6)15(24)26-14-11-9-13(10-12-14)19(7,20(21,22)23)28-16(25)27-17(2,3)4/h13-14H,8-12H2,1-7H3
InChIKeyVTQSUJBNCYYERC-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.80
Rot. Bonds5

About [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58030935) has the molecular formula C20H33F3O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58030935
Molecular FormulaC20H33F3O5
Molecular Weight410.47 g/mol
Exact Mass410.23
IUPAC Name[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC1
InChIInChI=1S/C20H33F3O5/c1-8-18(5,6)15(24)26-14-11-9-13(10-12-14)19(7,20(21,22)23)28-16(25)27-17(2,3)4/h13-14H,8-12H2,1-7H3
InChIKeyVTQSUJBNCYYERC-UHFFFAOYSA-N
XLogP5.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (CID 58030935) is [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC1.
What is the InChIKey of [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is VTQSUJBNCYYERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3O5/c1-8-18(5,6)15(24)26-14-11-9-13(10-12-14)19(7,20(21,22)23)28-16(25)27-17(2,3)4/h13-14H,8-12H2,1-7H3.
What are the key properties of [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 410.47 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58030935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).