2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C59H92O9 — CID 167536118

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCC(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C39H60O6.C20H32O3/c1-14-15-27(45-33(41)19-17-26-22-30(38(8,9)10)35(43)31(23-26)39(11,12)13)24-44-32(40)18-16-25-20-28(36(2,3)4)34(42)29(21-25)37(5,6)7;1-8-11-23-17(21)10-9-14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h20-23,27,42-43H,14-19,24H2,1-13H3;12-13,22H,8-11H2,1-7H3
InChIKeyAOXRLXFIZIKXGV-UHFFFAOYSA-N
MW945.38 g/mol
LogP13.98
Rot. Bonds16

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 167536118) has the molecular formula C59H92O9 and a molecular weight of 945.38 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID167536118
Molecular FormulaC59H92O9
Molecular Weight945.38 g/mol
Exact Mass944.67
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCC(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C39H60O6.C20H32O3/c1-14-15-27(45-33(41)19-17-26-22-30(38(8,9)10)35(43)31(23-26)39(11,12)13)24-44-32(40)18-16-25-20-28(36(2,3)4)34(42)29(21-25)37(5,6)7;1-8-11-23-17(21)10-9-14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h20-23,27,42-43H,14-19,24H2,1-13H3;12-13,22H,8-11H2,1-7H3
InChIKeyAOXRLXFIZIKXGV-UHFFFAOYSA-N
XLogP13.98
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.38
LogP ≤ 513.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129150098
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 11486113
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101320184
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101147997
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 167536118) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCCC(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is AOXRLXFIZIKXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O6.C20H32O3/c1-14-15-27(45-33(41)19-17-26-22-30(38(8,9)10)35(43)31(23-26)39(11,12)13)24-44-32(40)18-16-25-20-28(36(2,3)4)34(42)29(21-25)37(5,6)7;1-8-11-23-17(21)10-9-14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h20-23,27,42-43H,14-19,24H2,1-13H3;12-13,22H,8-11H2,1-7H3.
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 945.38 g/mol, XLogP of 13.98, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 167536118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).