ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate

C13H11F5O3 — CID 12687559

IUPACethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCCOC(=O)C(C)(C)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H11F5O3/c1-4-21-12(20)13(2,3)11(19)5-6(14)8(16)10(18)9(17)7(5)15/h4H2,1-3H3
InChIKeyKRIOBJQMWRBCFV-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate

ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate (PubChem CID 12687559) has the molecular formula C13H11F5O3 and a molecular weight of 310.22 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
PubChem CID12687559
Molecular FormulaC13H11F5O3
Molecular Weight310.22 g/mol
Exact Mass310.06
IUPAC Nameethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCCOC(=O)C(C)(C)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H11F5O3/c1-4-21-12(20)13(2,3)11(19)5-6(14)8(16)10(18)9(17)7(5)15/h4H2,1-3H3
InChIKeyKRIOBJQMWRBCFV-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methyl-2-(trideuteriomethyl)propanedioate
CID 151989927
ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
CID 117049634
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107659444
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate (CID 12687559) is ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate is CCOC(=O)C(C)(C)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The InChIKey is KRIOBJQMWRBCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5O3/c1-4-21-12(20)13(2,3)11(19)5-6(14)8(16)10(18)9(17)7(5)15/h4H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate has a molecular weight of 310.22 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate is sourced from PubChem (CID 12687559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).