3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid

C32H56O3 — CID 118862054

IUPAC3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CC(=O)O)c1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C32H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(24-31(33)34)28-22-29(25(2)3)32(35)30(23-28)26(4)5/h22-23,25-27,35H,6-21,24H2,1-5H3,(H,33,34)
InChIKeyWQXGGZWJEXAPED-UHFFFAOYSA-N
MW488.80 g/mol
LogP10.46
Rot. Bonds21

About 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid

3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid (PubChem CID 118862054) has the molecular formula C32H56O3 and a molecular weight of 488.80 g/mol. Its IUPAC name is 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
PubChem CID118862054
Molecular FormulaC32H56O3
Molecular Weight488.80 g/mol
Exact Mass488.42
IUPAC Name3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CC(=O)O)c1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C32H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(24-31(33)34)28-22-29(25(2)3)32(35)30(23-28)26(4)5/h22-23,25-27,35H,6-21,24H2,1-5H3,(H,33,34)
InChIKeyWQXGGZWJEXAPED-UHFFFAOYSA-N
XLogP10.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 510.46
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-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-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
CID 118862120
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
3-pyrimidin-5-ylnonanoic acid
CID 151003204
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
CID 139968357
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
CID 118452560
2-hexan-2-yl-4,6-di(propan-2-yl)phenol
CID 154085005
4-(decyliminomethyl)-2,6-di(propan-2-yl)phenol
CID 162108034
3-aminononanoic acid
CID 2832746

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid?
The IUPAC name of 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid (CID 118862054) is 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid?
The canonical SMILES for 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid is CCCCCCCCCCCCCCCCCC(CC(=O)O)c1cc(C(C)C)c(O)c(C(C)C)c1.
What is the InChIKey of 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid?
The InChIKey is WQXGGZWJEXAPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(24-31(33)34)28-22-29(25(2)3)32(35)30(23-28)26(4)5/h22-23,25-27,35H,6-21,24H2,1-5H3,(H,33,34).
What are the key properties of 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid?
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid has a molecular weight of 488.80 g/mol, XLogP of 10.46, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid is sourced from PubChem (CID 118862054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).