ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate

C16H15F17O2Te — CID 132992605

IUPACethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)[Te]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H15F17O2Te/c1-4-35-7(34)8(2,3)36-6-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4-6H2,1-3H3
InChIKeyYBNHOCGPLYUFCD-UHFFFAOYSA-N
MW689.86 g/mol
LogP7.27
Rot. Bonds12

About ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate

ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate (PubChem CID 132992605) has the molecular formula C16H15F17O2Te and a molecular weight of 689.86 g/mol. Its IUPAC name is ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate
PubChem CID132992605
Molecular FormulaC16H15F17O2Te
Molecular Weight689.86 g/mol
Exact Mass691.99
IUPAC Nameethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)[Te]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H15F17O2Te/c1-4-35-7(34)8(2,3)36-6-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4-6H2,1-3H3
InChIKeyYBNHOCGPLYUFCD-UHFFFAOYSA-N
XLogP7.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluoro-2-methylidenehexadecanoate
CID 54570793
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-hentetracontafluoro-2-methylidenetricosanoate
CID 54135075
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoate
CID 54406577
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
CID 153324107
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methylidenetridecanoate
CID 54321741
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate (CID 132992605) is ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate is CCOC(=O)C(C)(C)[Te]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate?
The InChIKey is YBNHOCGPLYUFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F17O2Te/c1-4-35-7(34)8(2,3)36-6-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4-6H2,1-3H3.
What are the key properties of ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate?
ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate has a molecular weight of 689.86 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate is sourced from PubChem (CID 132992605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).