2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C25H42O3 — CID 11486113

IUPAC2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCC(CC)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42O3/c1-9-11-12-18(10-2)17-28-22(26)14-13-19-15-20(24(3,4)5)23(27)21(16-19)25(6,7)8/h15-16,18,27H,9-14,17H2,1-8H3
InChIKeyYSLFJMFSTOJEDL-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.68
Rot. Bonds9

About 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 11486113) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID11486113
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCC(CC)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42O3/c1-9-11-12-18(10-2)17-28-22(26)14-13-19-15-20(24(3,4)5)23(27)21(16-19)25(6,7)8/h15-16,18,27H,9-14,17H2,1-8H3
InChIKeyYSLFJMFSTOJEDL-UHFFFAOYSA-N
XLogP6.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate
CID 162200328
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
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-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101147997
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
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
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
[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-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 11486113) is 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCCCC(CC)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is YSLFJMFSTOJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-9-11-12-18(10-2)17-28-22(26)14-13-19-15-20(24(3,4)5)23(27)21(16-19)25(6,7)8/h15-16,18,27H,9-14,17H2,1-8H3.
What are the key properties of 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 390.61 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 11486113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).