[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate

C21H28F10O4 — CID 140503278

IUPAC[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C2CCCCC2)C(F)(F)C(O)(C(F)(F)F)OC(CC)(C(F)(F)F)C1(F)F
InChIInChI=1S/C21H28F10O4/c1-5-14(3,4)13(32)34-16(12-10-8-7-9-11-12)17(22,23)15(6-2,20(26,27)28)35-19(33,18(16,24)25)21(29,30)31/h12,33H,5-11H2,1-4H3
InChIKeyGJSZCGLZSNXJBB-UHFFFAOYSA-N
MW534.43 g/mol
LogP6.55
Rot. Bonds5

About [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate

[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate (PubChem CID 140503278) has the molecular formula C21H28F10O4 and a molecular weight of 534.43 g/mol. Its IUPAC name is [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
PubChem CID140503278
Molecular FormulaC21H28F10O4
Molecular Weight534.43 g/mol
Exact Mass534.18
IUPAC Name[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C2CCCCC2)C(F)(F)C(O)(C(F)(F)F)OC(CC)(C(F)(F)F)C1(F)F
InChIInChI=1S/C21H28F10O4/c1-5-14(3,4)13(32)34-16(12-10-8-7-9-11-12)17(22,23)15(6-2,20(26,27)28)35-19(33,18(16,24)25)21(29,30)31/h12,33H,5-11H2,1-4H3
InChIKeyGJSZCGLZSNXJBB-UHFFFAOYSA-N
XLogP6.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[6-cyclohexyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[6-cyclohexyl-4-ethyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4-ethyl-3,3-difluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 90976326
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161315794
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 140503309
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
CID 91140508
[4-cyclohexyl-6-ethyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-(trifluoromethyl)prop-2-enoate;[3,3,5,5-tetrafluoro-4-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 90930060
[4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 121274478
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
CID 134565476
[4-cyclohexyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4-cyclohexyl-3,3-difluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[6-cyclohexyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[6-cyclohexyl-4-ethyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4,6-diethyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4-ethyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4-ethyl-3,3-difluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 161029876
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178

Frequently Asked Questions

What is the IUPAC name of [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate (CID 140503278) is [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C2CCCCC2)C(F)(F)C(O)(C(F)(F)F)OC(CC)(C(F)(F)F)C1(F)F.
What is the InChIKey of [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate?
The InChIKey is GJSZCGLZSNXJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F10O4/c1-5-14(3,4)13(32)34-16(12-10-8-7-9-11-12)17(22,23)15(6-2,20(26,27)28)35-19(33,18(16,24)25)21(29,30)31/h12,33H,5-11H2,1-4H3.
What are the key properties of [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate?
[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate has a molecular weight of 534.43 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 140503278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).