ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate

C10H15F3O3 — CID 79964069

IUPACethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)(C)C(=O)CCC(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-4-16-8(15)9(2,3)7(14)5-6-10(11,12)13/h4-6H2,1-3H3
InChIKeyJGJFSJFOSZTCCX-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.49
Rot. Bonds5

About ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate

ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate (PubChem CID 79964069) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
PubChem CID79964069
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Nameethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)(C)C(=O)CCC(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-4-16-8(15)9(2,3)7(14)5-6-10(11,12)13/h4-6H2,1-3H3
InChIKeyJGJFSJFOSZTCCX-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
CID 11009344
ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
ethyl 2,2-difluoro-5-oxoheptanoate
CID 102436729
ethyl 3-(diethylamino)-2,2-difluoropropanoate
CID 165462846
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
2-amino-1,1,1,6,6,6-hexafluoro-2-methylhexan-3-one
CID 116593115
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one
CID 116611006

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate?
The IUPAC name of ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate (CID 79964069) is ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate.
What is the SMILES notation for ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate?
The canonical SMILES for ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate is CCOC(=O)C(C)(C)C(=O)CCC(F)(F)F.
What is the InChIKey of ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate?
The InChIKey is JGJFSJFOSZTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-4-16-8(15)9(2,3)7(14)5-6-10(11,12)13/h4-6H2,1-3H3.
What are the key properties of ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate?
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate has a molecular weight of 240.22 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate is sourced from PubChem (CID 79964069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).