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

C16H12F12O10 — CID 91691555

IUPACpropan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
SMILESCC(C)OC(=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/C16H12F12O10/c1-4(2)35-8(29)7(38-12(33)16(26,27)28)6(37-11(32)15(23,24)25)5(36-10(31)14(20,21)22)3-34-9(30)13(17,18)19/h4-7H,3H2,1-2H3
InChIKeyDMWNYRXEZBJGPT-UHFFFAOYSA-N
MW592.24 g/mol
LogP2.47
Rot. Bonds9

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

propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate (PubChem CID 91691555) has the molecular formula C16H12F12O10 and a molecular weight of 592.24 g/mol. Its IUPAC name is propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
PubChem CID91691555
Molecular FormulaC16H12F12O10
Molecular Weight592.24 g/mol
Exact Mass592.02
IUPAC Namepropan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
SMILESCC(C)OC(=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/C16H12F12O10/c1-4(2)35-8(29)7(38-12(33)16(26,27)28)6(37-11(32)15(23,24)25)5(36-10(31)14(20,21)22)3-34-9(30)13(17,18)19/h4-7H,3H2,1-2H3
InChIKeyDMWNYRXEZBJGPT-UHFFFAOYSA-N
XLogP2.47
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.24
LogP ≤ 52.47
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 propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate?
The IUPAC name of propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate (CID 91691555) is propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate.
What is the SMILES notation for propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate?
The canonical SMILES for propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate is CC(C)OC(=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 propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate?
The InChIKey is DMWNYRXEZBJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F12O10/c1-4(2)35-8(29)7(38-12(33)16(26,27)28)6(37-11(32)15(23,24)25)5(36-10(31)14(20,21)22)3-34-9(30)13(17,18)19/h4-7H,3H2,1-2H3.
What are the key properties of propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate?
propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate has a molecular weight of 592.24 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate is sourced from PubChem (CID 91691555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).