(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate

C38H66F6O6 — CID 162021258

IUPAC(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
SMILESC=C(OCC(F)(F)F)C(C)(C)CC.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1
InChIInChI=1S/C17H29F3O3.C12H22O2.C9H15F3O/c1-5-15(2,3)14(21)23-13(12-9-7-6-8-10-12)11-16(4,22)17(18,19)20;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-5-8(3,4)7(2)13-6-9(10,11)12/h12-13,22H,5-11H2,1-4H3;5-9H2,1-4H3;2,5-6H2,1,3-4H3
InChIKeyYUTXIOWTGQINBS-UHFFFAOYSA-N
MW732.93 g/mol
LogP11.43
Rot. Bonds13

About (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate

(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 162021258) has the molecular formula C38H66F6O6 and a molecular weight of 732.93 g/mol. Its IUPAC name is (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID162021258
Molecular FormulaC38H66F6O6
Molecular Weight732.93 g/mol
Exact Mass732.48
IUPAC Name(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
SMILESC=C(OCC(F)(F)F)C(C)(C)CC.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1
InChIInChI=1S/C17H29F3O3.C12H22O2.C9H15F3O/c1-5-15(2,3)14(21)23-13(12-9-7-6-8-10-12)11-16(4,22)17(18,19)20;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-5-8(3,4)7(2)13-6-9(10,11)12/h12-13,22H,5-11H2,1-4H3;5-9H2,1-4H3;2,5-6H2,1,3-4H3
InChIKeyYUTXIOWTGQINBS-UHFFFAOYSA-N
XLogP11.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 511.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
CID 58445805
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
CID 121419618
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 160534772
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158324715
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
(1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate
CID 58887088
[1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 159914970

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate (CID 162021258) is (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate is C=C(OCC(F)(F)F)C(C)(C)CC.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.
What is the InChIKey of (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is YUTXIOWTGQINBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O3.C12H22O2.C9H15F3O/c1-5-15(2,3)14(21)23-13(12-9-7-6-8-10-12)11-16(4,22)17(18,19)20;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-5-8(3,4)7(2)13-6-9(10,11)12/h12-13,22H,5-11H2,1-4H3;5-9H2,1-4H3;2,5-6H2,1,3-4H3.
What are the key properties of (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 732.93 g/mol, XLogP of 11.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162021258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).