[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate

C18H26F4O6 — CID 129190167

IUPAC[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C1CCCCC1
InChIInChI=1S/C18H26F4O6/c1-4-16(2,3)14(24)26-10-11-27-15(25)17(19,20)18(21,22)28-13(23)12-8-6-5-7-9-12/h12H,4-11H2,1-3H3
InChIKeyMUSPSJSCSTVLKE-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.86
Rot. Bonds9

About [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate

[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate (PubChem CID 129190167) has the molecular formula C18H26F4O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate
PubChem CID129190167
Molecular FormulaC18H26F4O6
Molecular Weight414.39 g/mol
Exact Mass414.17
IUPAC Name[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C1CCCCC1
InChIInChI=1S/C18H26F4O6/c1-4-16(2,3)14(24)26-10-11-27-15(25)17(19,20)18(21,22)28-13(23)12-8-6-5-7-9-12/h12H,4-11H2,1-3H3
InChIKeyMUSPSJSCSTVLKE-UHFFFAOYSA-N
XLogP3.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 129190166
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
tert-butyl cyclododecanecarboxylate
CID 154013086
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
CID 140775011
cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate
CID 159868558
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
methane;2-piperidin-1-ylethyl 2,2-dimethylbutanoate
CID 157124650
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate
CID 59817118

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate?
The IUPAC name of [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate (CID 129190167) is [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate?
The canonical SMILES for [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate is CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C1CCCCC1.
What is the InChIKey of [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate?
The InChIKey is MUSPSJSCSTVLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O6/c1-4-16(2,3)14(24)26-10-11-27-15(25)17(19,20)18(21,22)28-13(23)12-8-6-5-7-9-12/h12H,4-11H2,1-3H3.
What are the key properties of [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate?
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate has a molecular weight of 414.39 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate is sourced from PubChem (CID 129190167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).