[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate

C15H21F7O4 — CID 89163982

IUPAC[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OCC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F7O4/c1-4-12(3,5-2)11(24)26-9-10(23)25-8-6-7-13(16,17)14(18,19)15(20,21)22/h4-9H2,1-3H3
InChIKeyDKHXJEYASYUPEK-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.51
Rot. Bonds10

About [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate

[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate (PubChem CID 89163982) has the molecular formula C15H21F7O4 and a molecular weight of 398.32 g/mol. Its IUPAC name is [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate
PubChem CID89163982
Molecular FormulaC15H21F7O4
Molecular Weight398.32 g/mol
Exact Mass398.13
IUPAC Name[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OCC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F7O4/c1-4-12(3,5-2)11(24)26-9-10(23)25-8-6-7-13(16,17)14(18,19)15(20,21)22/h4-9H2,1-3H3
InChIKeyDKHXJEYASYUPEK-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
CID 21278208
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
CID 89163980
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate;3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-dimethylbutanoate
CID 91083160
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate
CID 11983698
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate
CID 90379756
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
ethyl 2,2,6,6,7,7,8,8,9,9,9-undecafluorononanoate
CID 19082567
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556

Frequently Asked Questions

What is the IUPAC name of [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate (CID 89163982) is [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)OCC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate?
The InChIKey is DKHXJEYASYUPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O4/c1-4-12(3,5-2)11(24)26-9-10(23)25-8-6-7-13(16,17)14(18,19)15(20,21)22/h4-9H2,1-3H3.
What are the key properties of [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate?
[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate has a molecular weight of 398.32 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 89163982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).