propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate

C19H13F15O12 — CID 91691572

IUPACpropan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate
SMILESCC(C)OC(=O)C(OC(=O)C(F)(F)F)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/C19H13F15O12/c1-4(2)42-9(35)8(46-14(40)19(32,33)34)7(45-13(39)18(29,30)31)6(44-12(38)17(26,27)28)5(43-11(37)16(23,24)25)3-41-10(36)15(20,21)22/h4-8H,3H2,1-2H3
InChIKeyIOHDVVXTOJCEEC-UHFFFAOYSA-N
MW718.27 g/mol
LogP2.94
Rot. Bonds11

About propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate

propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate (PubChem CID 91691572) has the molecular formula C19H13F15O12 and a molecular weight of 718.27 g/mol. Its IUPAC name is propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate
PubChem CID91691572
Molecular FormulaC19H13F15O12
Molecular Weight718.27 g/mol
Exact Mass718.02
IUPAC Namepropan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate
SMILESCC(C)OC(=O)C(OC(=O)C(F)(F)F)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/C19H13F15O12/c1-4(2)42-9(35)8(46-14(40)19(32,33)34)7(45-13(39)18(29,30)31)6(44-12(38)17(26,27)28)5(43-11(37)16(23,24)25)3-41-10(36)15(20,21)22/h4-8H,3H2,1-2H3
InChIKeyIOHDVVXTOJCEEC-UHFFFAOYSA-N
XLogP2.94
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate?
The IUPAC name of propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate (CID 91691572) is propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate.
What is the SMILES notation for propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate?
The canonical SMILES for propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate is CC(C)OC(=O)C(OC(=O)C(F)(F)F)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 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate?
The InChIKey is IOHDVVXTOJCEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F15O12/c1-4(2)42-9(35)8(46-14(40)19(32,33)34)7(45-13(39)18(29,30)31)6(44-12(38)17(26,27)28)5(43-11(37)16(23,24)25)3-41-10(36)15(20,21)22/h4-8H,3H2,1-2H3.
What are the key properties of propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate?
propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate has a molecular weight of 718.27 g/mol, XLogP of 2.94, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,4,5,6-pentakis[(2,2,2-trifluoroacetyl)oxy]hexanoate is sourced from PubChem (CID 91691572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).