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

C19H24F10O4 — CID 140503309

IUPAC[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C(F)(F)C(O)(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C1(F)F
InChIInChI=1S/C19H24F10O4/c1-4-10(2)12(30)32-13(3)15(20,21)14(18(24,25)26,11-8-6-5-7-9-11)33-17(31,16(13,22)23)19(27,28)29/h10-11,31H,4-9H2,1-3H3
InChIKeyKITNEYWNTVPIES-UHFFFAOYSA-N
MW506.38 g/mol
LogP5.77
Rot. Bonds4

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

[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate (PubChem CID 140503309) has the molecular formula C19H24F10O4 and a molecular weight of 506.38 g/mol. Its IUPAC name is [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
PubChem CID140503309
Molecular FormulaC19H24F10O4
Molecular Weight506.38 g/mol
Exact Mass506.15
IUPAC Name[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C(F)(F)C(O)(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C1(F)F
InChIInChI=1S/C19H24F10O4/c1-4-10(2)12(30)32-13(3)15(20,21)14(18(24,25)26,11-8-6-5-7-9-11)33-17(31,16(13,22)23)19(27,28)29/h10-11,31H,4-9H2,1-3H3
InChIKeyKITNEYWNTVPIES-UHFFFAOYSA-N
XLogP5.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 90828704
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89153217
[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 88981389
[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate
CID 91079597
[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 140503278
[4-cyclohexyl-6-ethyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[4-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[4-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[4,6-dicyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[6-ethyl-3,3,5,5-tetrafluoro-4-hydroxy-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 162049168
[6-cyclohexyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 90946029
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
CID 134565476
[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
CID 172693361
[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
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate?
The IUPAC name of [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate (CID 140503309) is [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate.
What is the SMILES notation for [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate?
The canonical SMILES for [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate is CCC(C)C(=O)OC1(C)C(F)(F)C(O)(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C1(F)F.
What is the InChIKey of [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate?
The InChIKey is KITNEYWNTVPIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F10O4/c1-4-10(2)12(30)32-13(3)15(20,21)14(18(24,25)26,11-8-6-5-7-9-11)33-17(31,16(13,22)23)19(27,28)29/h10-11,31H,4-9H2,1-3H3.
What are the key properties of [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate?
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate has a molecular weight of 506.38 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate is sourced from PubChem (CID 140503309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).