2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C36H54O6 — CID 2848223

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54O6/c1-33(2,3)25-19-23(20-26(31(25)39)34(4,5)6)13-15-29(37)41-17-18-42-30(38)16-14-24-21-27(35(7,8)9)32(40)28(22-24)36(10,11)12/h19-22,39-40H,13-18H2,1-12H3
InChIKeyQGXGFUDOEKFBGD-UHFFFAOYSA-N
MW582.82 g/mol
LogP7.94
Rot. Bonds9

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

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 2848223) has the molecular formula C36H54O6 and a molecular weight of 582.82 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID2848223
Molecular FormulaC36H54O6
Molecular Weight582.82 g/mol
Exact Mass582.39
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54O6/c1-33(2,3)25-19-23(20-26(31(25)39)34(4,5)6)13-15-29(37)41-17-18-42-30(38)16-14-24-21-27(35(7,8)9)32(40)28(22-24)36(10,11)12/h19-22,39-40H,13-18H2,1-12H3
InChIKeyQGXGFUDOEKFBGD-UHFFFAOYSA-N
XLogP7.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 2848223) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is QGXGFUDOEKFBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O6/c1-33(2,3)25-19-23(20-26(31(25)39)34(4,5)6)13-15-29(37)41-17-18-42-30(38)16-14-24-21-27(35(7,8)9)32(40)28(22-24)36(10,11)12/h19-22,39-40H,13-18H2,1-12H3.
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 582.82 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 2848223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).