[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate

C27H46O3 — CID 88750299

IUPAC[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H46O3/c1-11-13-14-20(12-2)24(29)30-18-27(9,10)17-19-15-21(25(3,4)5)23(28)22(16-19)26(6,7)8/h15-16,20,28H,11-14,17-18H2,1-10H3
InChIKeyQUSZJCJHBUVJNU-UHFFFAOYSA-N
MW418.66 g/mol
LogP7.32
Rot. Bonds9

About [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate

[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate (PubChem CID 88750299) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
PubChem CID88750299
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H46O3/c1-11-13-14-20(12-2)24(29)30-18-27(9,10)17-19-15-21(25(3,4)5)23(28)22(16-19)26(6,7)8/h15-16,20,28H,11-14,17-18H2,1-10H3
InChIKeyQUSZJCJHBUVJNU-UHFFFAOYSA-N
XLogP7.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate
CID 88750003
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 11486113
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate
CID 87876925
[3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 54073529
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
4-(3-amino-2,2-dimethylpropyl)-2,6-ditert-butylphenol
CID 20536288
[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate
CID 88749223

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate?
The IUPAC name of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate (CID 88750299) is [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate.
What is the SMILES notation for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate?
The canonical SMILES for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate?
The InChIKey is QUSZJCJHBUVJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-11-13-14-20(12-2)24(29)30-18-27(9,10)17-19-15-21(25(3,4)5)23(28)22(16-19)26(6,7)8/h15-16,20,28H,11-14,17-18H2,1-10H3.
What are the key properties of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate?
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate has a molecular weight of 418.66 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate is sourced from PubChem (CID 88750299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).