6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate

C8H10F3O4- — CID 152751982

IUPAC6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate
SMILESO=C([O-])CCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C8H11F3O4/c9-8(10,11)5-15-7(14)4-2-1-3-6(12)13/h1-5H2,(H,12,13)/p-1
InChIKeyVJUZVOGRUCRQDJ-UHFFFAOYSA-M
MW227.16 g/mol
LogP0.40
Rot. Bonds6

About 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate

6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate (PubChem CID 152751982) has the molecular formula C8H10F3O4- and a molecular weight of 227.16 g/mol. Its IUPAC name is 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate.

Molecular Properties

Compound Name6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate
PubChem CID152751982
Molecular FormulaC8H10F3O4-
Molecular Weight227.16 g/mol
Exact Mass227.05
IUPAC Name6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate
SMILESO=C([O-])CCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C8H11F3O4/c9-8(10,11)5-15-7(14)4-2-1-3-6(12)13/h1-5H2,(H,12,13)/p-1
InChIKeyVJUZVOGRUCRQDJ-UHFFFAOYSA-M
XLogP0.40
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
CID 90333001
azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate
CID 20517212
6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate
CID 19938499
5-(chloromethoxy)-5-oxopentanoate
CID 71403842
6-(4-hydroxybutoxy)-6-oxohexanoate
CID 22388755
dipotassium bis(5-ethoxy-5-oxopentanoate)
CID 141062236
magnesium hexanedioate
CID 24074

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate?
The IUPAC name of 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate (CID 152751982) is 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate.
What is the SMILES notation for 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate?
The canonical SMILES for 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate is O=C([O-])CCCCC(=O)OCC(F)(F)F.
What is the InChIKey of 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate?
The InChIKey is VJUZVOGRUCRQDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11F3O4/c9-8(10,11)5-15-7(14)4-2-1-3-6(12)13/h1-5H2,(H,12,13)/p-1.
What are the key properties of 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate?
6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate has a molecular weight of 227.16 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate is sourced from PubChem (CID 152751982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).