4-(4-hydroxybutyl)benzoic acid

C11H14O3 — CID 3042036

IUPAC4-(4-hydroxybutyl)benzoic acid
SMILESO=C(O)c1ccc(CCCCO)cc1
InChIInChI=1S/C11H14O3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2,(H,13,14)
InChIKeyKGKRDKISRBUFHF-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.70
Rot. Bonds5

About 4-(4-hydroxybutyl)benzoic acid

4-(4-hydroxybutyl)benzoic acid (PubChem CID 3042036) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-(4-hydroxybutyl)benzoic acid.

Molecular Properties

Compound Name4-(4-hydroxybutyl)benzoic acid
PubChem CID3042036
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-(4-hydroxybutyl)benzoic acid
SMILESO=C(O)c1ccc(CCCCO)cc1
InChIInChI=1S/C11H14O3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2,(H,13,14)
InChIKeyKGKRDKISRBUFHF-UHFFFAOYSA-N
XLogP1.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutyl)benzoic acid?
The IUPAC name of 4-(4-hydroxybutyl)benzoic acid (CID 3042036) is 4-(4-hydroxybutyl)benzoic acid.
What is the SMILES notation for 4-(4-hydroxybutyl)benzoic acid?
The canonical SMILES for 4-(4-hydroxybutyl)benzoic acid is O=C(O)c1ccc(CCCCO)cc1.
What is the InChIKey of 4-(4-hydroxybutyl)benzoic acid?
The InChIKey is KGKRDKISRBUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2,(H,13,14).
What are the key properties of 4-(4-hydroxybutyl)benzoic acid?
4-(4-hydroxybutyl)benzoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutyl)benzoic acid is sourced from PubChem (CID 3042036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).