4-hydroxy-2-pentylbenzoic acid

C12H16O3 — CID 23618603

IUPAC4-hydroxy-2-pentylbenzoic acid
SMILESCCCCCc1cc(O)ccc1C(=O)O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-9-8-10(13)6-7-11(9)12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)
InChIKeyYURSZVUFXHQMAV-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.82
Rot. Bonds5

About 4-hydroxy-2-pentylbenzoic acid

4-hydroxy-2-pentylbenzoic acid (PubChem CID 23618603) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-hydroxy-2-pentylbenzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-pentylbenzoic acid
PubChem CID23618603
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-hydroxy-2-pentylbenzoic acid
SMILESCCCCCc1cc(O)ccc1C(=O)O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-9-8-10(13)6-7-11(9)12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)
InChIKeyYURSZVUFXHQMAV-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.82
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-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
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-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
4-amino-2-hexadecylbenzoic acid
CID 167455079
2-heptyl-4-methoxybenzoic acid
CID 174870119
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
4-ethenyl-2-octadecylbenzoic acid
CID 67535409

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-pentylbenzoic acid?
The IUPAC name of 4-hydroxy-2-pentylbenzoic acid (CID 23618603) is 4-hydroxy-2-pentylbenzoic acid.
What is the SMILES notation for 4-hydroxy-2-pentylbenzoic acid?
The canonical SMILES for 4-hydroxy-2-pentylbenzoic acid is CCCCCc1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-pentylbenzoic acid?
The InChIKey is YURSZVUFXHQMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-9-8-10(13)6-7-11(9)12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 4-hydroxy-2-pentylbenzoic acid?
4-hydroxy-2-pentylbenzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-pentylbenzoic acid is sourced from PubChem (CID 23618603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).