4-hydroxy-2-octadecylbenzoic acid

C25H42O3 — CID 23112599

IUPAC4-hydroxy-2-octadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)ccc1C(=O)O
InChIInChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(26)19-20-24(22)25(27)28/h19-21,26H,2-18H2,1H3,(H,27,28)
InChIKeyCXHNEOWOTZHNCG-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.89
Rot. Bonds18

About 4-hydroxy-2-octadecylbenzoic acid

4-hydroxy-2-octadecylbenzoic acid (PubChem CID 23112599) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 4-hydroxy-2-octadecylbenzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-octadecylbenzoic acid
PubChem CID23112599
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name4-hydroxy-2-octadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)ccc1C(=O)O
InChIInChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(26)19-20-24(22)25(27)28/h19-21,26H,2-18H2,1H3,(H,27,28)
InChIKeyCXHNEOWOTZHNCG-UHFFFAOYSA-N
XLogP7.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.89
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

4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-hydroxy-2-pentylbenzoic acid
CID 23618603
2-[10-(2-carboxy-5-hydroxyphenyl)decyl]-4-hydroxybenzoic acid
CID 70479873
hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
CID 161294107
2-heptadecylterephthalic acid
CID 19597057
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
4-amino-2-hexadecylbenzoic acid
CID 167455079
2-heptyl-4-methoxybenzoic acid
CID 174870119
4-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
4-ethenyl-2-octadecylbenzoic acid
CID 67535409
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-octadecylbenzoic acid?
The IUPAC name of 4-hydroxy-2-octadecylbenzoic acid (CID 23112599) is 4-hydroxy-2-octadecylbenzoic acid.
What is the SMILES notation for 4-hydroxy-2-octadecylbenzoic acid?
The canonical SMILES for 4-hydroxy-2-octadecylbenzoic acid is CCCCCCCCCCCCCCCCCCc1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-octadecylbenzoic acid?
The InChIKey is CXHNEOWOTZHNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(26)19-20-24(22)25(27)28/h19-21,26H,2-18H2,1H3,(H,27,28).
What are the key properties of 4-hydroxy-2-octadecylbenzoic acid?
4-hydroxy-2-octadecylbenzoic acid has a molecular weight of 390.61 g/mol, XLogP of 7.89, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-octadecylbenzoic acid is sourced from PubChem (CID 23112599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).