tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate

C132H169F3O37 — CID 158595064

IUPACtris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(=O)C(F)(F)F.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)/C=C/c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C32H36O5.C25H31F3O8.3C25H34O8/c1-5-32(3,31(35)36-4)22-27(21-23(2)25-12-16-28(33)17-13-25)26-14-18-29(19-15-26)37-30(34)20-11-24-9-7-6-8-10-24;1-5-24(4,21(31)35-15-16-36-22(32)25(26,27)28)17-23(2,3)20(30)34-14-13-33-19(29)12-11-18-9-7-6-8-10-18;3*1-6-25(5,23(29)33-16-14-30-19(2)26)18-24(3,4)22(28)32-17-15-31-21(27)13-12-20-10-8-7-9-11-20/h6-20,23,27,33H,5,21-22H2,1-4H3;6-12H,5,13-17H2,1-4H3;3*7-13H,6,14-18H2,1-5H3/b20-11+;12-11+;3*13-12+
InChIKeyHUXUKRAOCMMVKI-QIZKAFIGSA-N
MW2404.76 g/mol
LogP22.71
Rot. Bonds63

About tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate

tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 158595064) has the molecular formula C132H169F3O37 and a molecular weight of 2404.76 g/mol. Its IUPAC name is tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Nametris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID158595064
Molecular FormulaC132H169F3O37
Molecular Weight2404.76 g/mol
Exact Mass2403.13
IUPAC Nametris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(=O)C(F)(F)F.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)/C=C/c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C32H36O5.C25H31F3O8.3C25H34O8/c1-5-32(3,31(35)36-4)22-27(21-23(2)25-12-16-28(33)17-13-25)26-14-18-29(19-15-26)37-30(34)20-11-24-9-7-6-8-10-24;1-5-24(4,21(31)35-15-16-36-22(32)25(26,27)28)17-23(2,3)20(30)34-14-13-33-19(29)12-11-18-9-7-6-8-10-18;3*1-6-25(5,23(29)33-16-14-30-19(2)26)18-24(3,4)22(28)32-17-15-31-21(27)13-12-20-10-8-7-9-11-20/h6-20,23,27,33H,5,21-22H2,1-4H3;6-12H,5,13-17H2,1-4H3;3*7-13H,6,14-18H2,1-5H3/b20-11+;12-11+;3*13-12+
InChIKeyHUXUKRAOCMMVKI-QIZKAFIGSA-N
XLogP22.71
TPSA493.63 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds63
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002404.76
LogP ≤ 522.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate (CID 158595064) is tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(=O)C(F)(F)F.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1)C(=O)OCCOC(C)=O.CCC(C)(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)/C=C/c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is HUXUKRAOCMMVKI-QIZKAFIGSA-N. The full InChI is InChI=1S/C32H36O5.C25H31F3O8.3C25H34O8/c1-5-32(3,31(35)36-4)22-27(21-23(2)25-12-16-28(33)17-13-25)26-14-18-29(19-15-26)37-30(34)20-11-24-9-7-6-8-10-24;1-5-24(4,21(31)35-15-16-36-22(32)25(26,27)28)17-23(2,3)20(30)34-14-13-33-19(29)12-11-18-9-7-6-8-10-18;3*1-6-25(5,23(29)33-16-14-30-19(2)26)18-24(3,4)22(28)32-17-15-31-21(27)13-12-20-10-8-7-9-11-20/h6-20,23,27,33H,5,21-22H2,1-4H3;6-12H,5,13-17H2,1-4H3;3*7-13H,6,14-18H2,1-5H3/b20-11+;12-11+;3*13-12+.
What are the key properties of tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate?
tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 2404.76 g/mol, XLogP of 22.71, 63 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-O-(2-acetyloxyethyl) 5-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate);methyl 2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate;1-O-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl] 5-O-[2-(2,2,2-trifluoroacetyl)oxyethyl] 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 158595064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).