bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate

C36H50O8 — CID 175496216

IUPACbis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
SMILESCC(C)(C)c1cc(CCC(=O)OC(=O)C(=O)OC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H50O8/c1-33(2,3)23-17-21(18-24(29(23)39)34(4,5)6)13-15-27(37)43-31(41)32(42)44-28(38)16-14-22-19-25(35(7,8)9)30(40)26(20-22)36(10,11)12/h17-20,39-40H,13-16H2,1-12H3
InChIKeyFEDQTSYPNQMEQG-UHFFFAOYSA-N
MW610.79 g/mol
LogP6.99
Rot. Bonds6

About bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate

bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate (PubChem CID 175496216) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate.

Molecular Properties

Compound Namebis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
PubChem CID175496216
Molecular FormulaC36H50O8
Molecular Weight610.79 g/mol
Exact Mass610.35
IUPAC Namebis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
SMILESCC(C)(C)c1cc(CCC(=O)OC(=O)C(=O)OC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H50O8/c1-33(2,3)23-17-21(18-24(29(23)39)34(4,5)6)13-15-27(37)43-31(41)32(42)44-28(38)16-14-22-19-25(35(7,8)9)30(40)26(20-22)36(10,11)12/h17-20,39-40H,13-16H2,1-12H3
InChIKeyFEDQTSYPNQMEQG-UHFFFAOYSA-N
XLogP6.99
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
[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
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate
CID 22408787
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
(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 155475940
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
CID 176898072
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676

Frequently Asked Questions

What is the IUPAC name of bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate?
The IUPAC name of bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate (CID 175496216) is bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate.
What is the SMILES notation for bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate?
The canonical SMILES for bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate is CC(C)(C)c1cc(CCC(=O)OC(=O)C(=O)OC(=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 bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate?
The InChIKey is FEDQTSYPNQMEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O8/c1-33(2,3)23-17-21(18-24(29(23)39)34(4,5)6)13-15-27(37)43-31(41)32(42)44-28(38)16-14-22-19-25(35(7,8)9)30(40)26(20-22)36(10,11)12/h17-20,39-40H,13-16H2,1-12H3.
What are the key properties of bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate?
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate has a molecular weight of 610.79 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate is sourced from PubChem (CID 175496216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).