3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid

C25H42O3 — CID 118862170

IUPAC3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
SMILESCCCCCCCCCCC(CC(=O)O)c1cc(CC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42O3/c1-6-8-9-10-11-12-13-14-15-20(18-23(26)27)21-16-19(7-2)24(28)22(17-21)25(3,4)5/h16-17,20,28H,6-15,18H2,1-5H3,(H,26,27)
InChIKeyIFNNALVIWBVINU-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.34
Rot. Bonds13

About 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid

3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid (PubChem CID 118862170) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
PubChem CID118862170
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
SMILESCCCCCCCCCCC(CC(=O)O)c1cc(CC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42O3/c1-6-8-9-10-11-12-13-14-15-20(18-23(26)27)21-16-19(7-2)24(28)22(17-21)25(3,4)5/h16-17,20,28H,6-15,18H2,1-5H3,(H,26,27)
InChIKeyIFNNALVIWBVINU-UHFFFAOYSA-N
XLogP7.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.34
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

3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
CID 118862147
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
CID 118862120
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
CID 118452560
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
CID 57302097
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
CID 57189094
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
CID 118862054
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate
CID 175577353

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid?
The IUPAC name of 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid (CID 118862170) is 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid?
The canonical SMILES for 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid is CCCCCCCCCCC(CC(=O)O)c1cc(CC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid?
The InChIKey is IFNNALVIWBVINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-6-8-9-10-11-12-13-14-15-20(18-23(26)27)21-16-19(7-2)24(28)22(17-21)25(3,4)5/h16-17,20,28H,6-15,18H2,1-5H3,(H,26,27).
What are the key properties of 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid?
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid has a molecular weight of 390.61 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid is sourced from PubChem (CID 118862170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).