ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate

C15H10F12O10 — CID 91695330

IUPACethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
SMILESCCOC(=O)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C15H10F12O10/c1-2-33-7(28)6(37-11(32)15(25,26)27)5(36-10(31)14(22,23)24)4(35-9(30)13(19,20)21)3-34-8(29)12(16,17)18/h4-6H,2-3H2,1H3
InChIKeyWVHYAYUKCNQOSN-UHFFFAOYSA-N
MW578.21 g/mol
LogP2.08
Rot. Bonds9

About ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate

ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate (PubChem CID 91695330) has the molecular formula C15H10F12O10 and a molecular weight of 578.21 g/mol. Its IUPAC name is ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate.

Molecular Properties

Compound Nameethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
PubChem CID91695330
Molecular FormulaC15H10F12O10
Molecular Weight578.21 g/mol
Exact Mass578.01
IUPAC Nameethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
SMILESCCOC(=O)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C15H10F12O10/c1-2-33-7(28)6(37-11(32)15(25,26)27)5(36-10(31)14(22,23)24)4(35-9(30)13(19,20)21)3-34-8(29)12(16,17)18/h4-6H,2-3H2,1H3
InChIKeyWVHYAYUKCNQOSN-UHFFFAOYSA-N
XLogP2.08
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate?
The IUPAC name of ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate (CID 91695330) is ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate.
What is the SMILES notation for ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate?
The canonical SMILES for ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate is CCOC(=O)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate?
The InChIKey is WVHYAYUKCNQOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F12O10/c1-2-33-7(28)6(37-11(32)15(25,26)27)5(36-10(31)14(22,23)24)4(35-9(30)13(19,20)21)3-34-8(29)12(16,17)18/h4-6H,2-3H2,1H3.
What are the key properties of ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate?
ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate has a molecular weight of 578.21 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate is sourced from PubChem (CID 91695330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).