hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate

C25H42O3 — CID 174248124

IUPAChexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
SMILESCCCCCCOC(=O)CC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42O3/c1-9-10-11-12-13-28-22(26)15-18(2)14-19-16-20(24(3,4)5)23(27)21(17-19)25(6,7)8/h16-18,27H,9-15H2,1-8H3
InChIKeyQTUBSGHPIYTIQK-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.68
Rot. Bonds9

About hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate

hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate (PubChem CID 174248124) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate.

Molecular Properties

Compound Namehexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
PubChem CID174248124
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Namehexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
SMILESCCCCCCOC(=O)CC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42O3/c1-9-10-11-12-13-28-22(26)15-18(2)14-19-16-20(24(3,4)5)23(27)21(17-19)25(6,7)8/h16-18,27H,9-15H2,1-8H3
InChIKeyQTUBSGHPIYTIQK-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

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate
CID 88766872
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate?
The IUPAC name of hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate (CID 174248124) is hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate.
What is the SMILES notation for hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate?
The canonical SMILES for hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate is CCCCCCOC(=O)CC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate?
The InChIKey is QTUBSGHPIYTIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-9-10-11-12-13-28-22(26)15-18(2)14-19-16-20(24(3,4)5)23(27)21(17-19)25(6,7)8/h16-18,27H,9-15H2,1-8H3.
What are the key properties of hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate?
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate 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 hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate is sourced from PubChem (CID 174248124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).