[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate

C18H29F3O5 — CID 130305162

IUPAC[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
SMILESCC(C)(OC(=O)CC(C)(O)C(F)(F)F)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C18H29F3O5/c1-15(2,12-9-7-6-8-10-12)26-14(23)16(3,4)25-13(22)11-17(5,24)18(19,20)21/h12,24H,6-11H2,1-5H3
InChIKeyIBTDUHVXRJJJKP-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.91
Rot. Bonds6

About [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate

[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate (PubChem CID 130305162) has the molecular formula C18H29F3O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
PubChem CID130305162
Molecular FormulaC18H29F3O5
Molecular Weight382.42 g/mol
Exact Mass382.20
IUPAC Name[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
SMILESCC(C)(OC(=O)CC(C)(O)C(F)(F)F)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C18H29F3O5/c1-15(2,12-9-7-6-8-10-12)26-14(23)16(3,4)25-13(22)11-17(5,24)18(19,20)21/h12,24H,6-11H2,1-5H3
InChIKeyIBTDUHVXRJJJKP-UHFFFAOYSA-N
XLogP3.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate?
The IUPAC name of [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate (CID 130305162) is [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate?
The canonical SMILES for [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate is CC(C)(OC(=O)CC(C)(O)C(F)(F)F)C(=O)OC(C)(C)C1CCCCC1.
What is the InChIKey of [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate?
The InChIKey is IBTDUHVXRJJJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O5/c1-15(2,12-9-7-6-8-10-12)26-14(23)16(3,4)25-13(22)11-17(5,24)18(19,20)21/h12,24H,6-11H2,1-5H3.
What are the key properties of [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate?
[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate has a molecular weight of 382.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 130305162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).