[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate

C15H25F3O4 — CID 90191133

IUPAC[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate
SMILESCCC(C)(C)C(CC(C)C)C(=O)OCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-6-14(4,5)11(7-10(2)3)13(20)21-8-12(19)22-9-15(16,17)18/h10-11H,6-9H2,1-5H3
InChIKeyCYCHCCVWFQWXKU-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.73
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate

[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate (PubChem CID 90191133) has the molecular formula C15H25F3O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate
PubChem CID90191133
Molecular FormulaC15H25F3O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate
SMILESCCC(C)(C)C(CC(C)C)C(=O)OCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-6-14(4,5)11(7-10(2)3)13(20)21-8-12(19)22-9-15(16,17)18/h10-11H,6-9H2,1-5H3
InChIKeyCYCHCCVWFQWXKU-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate
CID 90191139
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
CID 126514204
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate
CID 146323971
3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate
CID 89467628
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
CID 126625518
[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89367169
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
CID 89163980
2,2,2-trifluoroethyl 3-azidobutanoate
CID 102294177
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
CID 89030525

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate (CID 90191133) is [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate is CCC(C)(C)C(CC(C)C)C(=O)OCC(=O)OCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate?
The InChIKey is CYCHCCVWFQWXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O4/c1-6-14(4,5)11(7-10(2)3)13(20)21-8-12(19)22-9-15(16,17)18/h10-11H,6-9H2,1-5H3.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate?
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate has a molecular weight of 326.36 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate is sourced from PubChem (CID 90191133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).