(2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate

C17H27F5O3 — CID 59126283

IUPAC(2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C1CCCCC1)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C17H27F5O3/c1-4-15(2,3)14(24)25-10-12(11-8-6-5-7-9-11)16(18,19)13(23)17(20,21)22/h11-13,23H,4-10H2,1-3H3
InChIKeyGDZUPLYXSPIRPJ-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.72
Rot. Bonds7

About (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate

(2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate (PubChem CID 59126283) has the molecular formula C17H27F5O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate
PubChem CID59126283
Molecular FormulaC17H27F5O3
Molecular Weight374.39 g/mol
Exact Mass374.19
IUPAC Name(2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C1CCCCC1)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C17H27F5O3/c1-4-15(2,3)14(24)25-10-12(11-8-6-5-7-9-11)16(18,19)13(23)17(20,21)22/h11-13,23H,4-10H2,1-3H3
InChIKeyGDZUPLYXSPIRPJ-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate (CID 59126283) is (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C1CCCCC1)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate?
The InChIKey is GDZUPLYXSPIRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5O3/c1-4-15(2,3)14(24)25-10-12(11-8-6-5-7-9-11)16(18,19)13(23)17(20,21)22/h11-13,23H,4-10H2,1-3H3.
What are the key properties of (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate?
(2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate has a molecular weight of 374.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59126283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).