2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid

C26H44O3 — CID 21422892

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H44O3/c1-8-9-10-11-12-13-14-15-16-20(24(28)29)19-17-21(25(2,3)4)23(27)22(18-19)26(5,6)7/h17-18,20,27H,8-16H2,1-7H3,(H,28,29)
InChIKeyKOPUSAFXKVRMOM-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.69
Rot. Bonds11

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid

2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid (PubChem CID 21422892) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
PubChem CID21422892
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H44O3/c1-8-9-10-11-12-13-14-15-16-20(24(28)29)19-17-21(25(2,3)4)23(27)22(18-19)26(5,6)7/h17-18,20,27H,8-16H2,1-7H3,(H,28,29)
InChIKeyKOPUSAFXKVRMOM-UHFFFAOYSA-N
XLogP7.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
CID 57189094
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
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
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
CID 139968357

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid (CID 21422892) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid is CCCCCCCCCCC(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid?
The InChIKey is KOPUSAFXKVRMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-8-9-10-11-12-13-14-15-16-20(24(28)29)19-17-21(25(2,3)4)23(27)22(18-19)26(5,6)7/h17-18,20,27H,8-16H2,1-7H3,(H,28,29).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid?
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid has a molecular weight of 404.64 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid is sourced from PubChem (CID 21422892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).