[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate

C16H25F5O4 — CID 89163980

IUPAC[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)(CC)C(=O)OCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-6-13(3,4)9-14(5,7-2)12(23)24-8-11(22)25-10-15(17,18)16(19,20)21/h6-10H2,1-5H3
InChIKeyUKKZOOLSENPPRX-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.51
Rot. Bonds9

About [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate

[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate (PubChem CID 89163980) has the molecular formula C16H25F5O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
PubChem CID89163980
Molecular FormulaC16H25F5O4
Molecular Weight376.36 g/mol
Exact Mass376.17
IUPAC Name[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)(CC)C(=O)OCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-6-13(3,4)9-14(5,7-2)12(23)24-8-11(22)25-10-15(17,18)16(19,20)21/h6-10H2,1-5H3
InChIKeyUKKZOOLSENPPRX-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102
[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate
CID 89163982
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030592
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
[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
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
CID 126514204
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
CID 126625518
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate?
The IUPAC name of [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate (CID 89163980) is [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate.
What is the SMILES notation for [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate?
The canonical SMILES for [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate is CCC(C)(C)CC(C)(CC)C(=O)OCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate?
The InChIKey is UKKZOOLSENPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O4/c1-6-13(3,4)9-14(5,7-2)12(23)24-8-11(22)25-10-15(17,18)16(19,20)21/h6-10H2,1-5H3.
What are the key properties of [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate?
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate has a molecular weight of 376.36 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate is sourced from PubChem (CID 89163980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).