3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid

C23H38O4 — CID 118452560

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
SMILESCC(C)(C)c1cc(C(CCCCCCO)CC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H38O4/c1-22(2,3)18-13-17(14-19(21(18)27)23(4,5)6)16(15-20(25)26)11-9-7-8-10-12-24/h13-14,16,24,27H,7-12,15H2,1-6H3,(H,25,26)
InChIKeyFVYWXMPIPLEOPE-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.49
Rot. Bonds9

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid

3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid (PubChem CID 118452560) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
PubChem CID118452560
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
SMILESCC(C)(C)c1cc(C(CCCCCCO)CC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H38O4/c1-22(2,3)18-13-17(14-19(21(18)27)23(4,5)6)16(15-20(25)26)11-9-7-8-10-12-24/h13-14,16,24,27H,7-12,15H2,1-6H3,(H,25,26)
InChIKeyFVYWXMPIPLEOPE-UHFFFAOYSA-N
XLogP5.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
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
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
CID 57302097
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
CID 57189094
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
2,6-ditert-butyl-4-(1-hydroxy-6-methylheptan-2-yl)phenol
CID 170163068
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
CID 118862054

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid (CID 118452560) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid is CC(C)(C)c1cc(C(CCCCCCO)CC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid?
The InChIKey is FVYWXMPIPLEOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-22(2,3)18-13-17(14-19(21(18)27)23(4,5)6)16(15-20(25)26)11-9-7-8-10-12-24/h13-14,16,24,27H,7-12,15H2,1-6H3,(H,25,26).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid has a molecular weight of 378.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid is sourced from PubChem (CID 118452560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).