[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate

C13H19F3O5 — CID 167546988

IUPAC[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
SMILESC=C(COCC(C)(C)C)C(=O)OCC(=O)OCC(F)(F)F
InChIInChI=1S/C13H19F3O5/c1-9(5-19-7-12(2,3)4)11(18)20-6-10(17)21-8-13(14,15)16/h1,5-8H2,2-4H3
InChIKeyDSJXBAHMDRTNDV-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.25
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate (PubChem CID 167546988) has the molecular formula C13H19F3O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
PubChem CID167546988
Molecular FormulaC13H19F3O5
Molecular Weight312.28 g/mol
Exact Mass312.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
SMILESC=C(COCC(C)(C)C)C(=O)OCC(=O)OCC(F)(F)F
InChIInChI=1S/C13H19F3O5/c1-9(5-19-7-12(2,3)4)11(18)20-6-10(17)21-8-13(14,15)16/h1,5-8H2,2-4H3
InChIKeyDSJXBAHMDRTNDV-UHFFFAOYSA-N
XLogP2.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
CID 139680991
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2-iodopropan-2-yl)-2,4,4-trimethylpentanoate
CID 146323971
2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 155256003
ethyl 2-(2,2,3,3,3-pentafluoropropoxymethyl)prop-2-enoate
CID 139681010
sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide
CID 167539762
tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
CID 89381483
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
CID 168844951
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
CID 126514204

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate (CID 167546988) is [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate is C=C(COCC(C)(C)C)C(=O)OCC(=O)OCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate?
The InChIKey is DSJXBAHMDRTNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O5/c1-9(5-19-7-12(2,3)4)11(18)20-6-10(17)21-8-13(14,15)16/h1,5-8H2,2-4H3.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate has a molecular weight of 312.28 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate is sourced from PubChem (CID 167546988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).