[3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate

C37H56O6 — CID 91272365

IUPAC[3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
SMILESCC(C)c1cc(CCC(=O)OCCC(C)(C)OC(=O)CCc2cc(C(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H56O6/c1-23(2)27-19-25(21-29(33(27)40)35(5,6)7)13-15-31(38)42-18-17-37(11,12)43-32(39)16-14-26-20-28(24(3)4)34(41)30(22-26)36(8,9)10/h19-24,40-41H,13-18H2,1-12H3
InChIKeyXMOMUCBWWKHRHP-UHFFFAOYSA-N
MW596.85 g/mol
LogP8.76
Rot. Bonds12

About [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate

[3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate (PubChem CID 91272365) has the molecular formula C37H56O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Name[3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
PubChem CID91272365
Molecular FormulaC37H56O6
Molecular Weight596.85 g/mol
Exact Mass596.41
IUPAC Name[3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
SMILESCC(C)c1cc(CCC(=O)OCCC(C)(C)OC(=O)CCc2cc(C(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H56O6/c1-23(2)27-19-25(21-29(33(27)40)35(5,6)7)13-15-31(38)42-18-17-37(11,12)43-32(39)16-14-26-20-28(24(3)4)34(41)30(22-26)36(8,9)10/h19-24,40-41H,13-18H2,1-12H3
InChIKeyXMOMUCBWWKHRHP-UHFFFAOYSA-N
XLogP8.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-tert-butyl-5-[3-[2-[3-tert-butyl-5-[3-[2-[3-tert-butyl-2-hydroxy-5-(3-oxo-3-propan-2-yloxypropyl)phenyl]-2-methylpropoxy]-3-oxopropyl]-2-hydroxyphenyl]-2-methylpropoxy]-3-oxopropyl]-2-hydroxyphenyl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
CID 134552346
2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
CID 58500719
(5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 57264386
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
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 54074371
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?
The IUPAC name of [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate (CID 91272365) is [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate.
What is the SMILES notation for [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?
The canonical SMILES for [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate is CC(C)c1cc(CCC(=O)OCCC(C)(C)OC(=O)CCc2cc(C(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?
The InChIKey is XMOMUCBWWKHRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O6/c1-23(2)27-19-25(21-29(33(27)40)35(5,6)7)13-15-31(38)42-18-17-37(11,12)43-32(39)16-14-26-20-28(24(3)4)34(41)30(22-26)36(8,9)10/h19-24,40-41H,13-18H2,1-12H3.
What are the key properties of [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?
[3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate has a molecular weight of 596.85 g/mol, XLogP of 8.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 91272365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).