4-(1-hydroxyethyl)benzoic acid

C9H10O3 — CID 506061

IUPAC4-(1-hydroxyethyl)benzoic acid
SMILESCC(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3,(H,11,12)
InChIKeyUBXQIJLWYJGCCO-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.44
Rot. Bonds2

About 4-(1-hydroxyethyl)benzoic acid

4-(1-hydroxyethyl)benzoic acid (PubChem CID 506061) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-hydroxyethyl)benzoic acid
PubChem CID506061
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-(1-hydroxyethyl)benzoic acid
SMILESCC(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3,(H,11,12)
InChIKeyUBXQIJLWYJGCCO-UHFFFAOYSA-N
XLogP1.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)benzoic acid?
The IUPAC name of 4-(1-hydroxyethyl)benzoic acid (CID 506061) is 4-(1-hydroxyethyl)benzoic acid.
What is the SMILES notation for 4-(1-hydroxyethyl)benzoic acid?
The canonical SMILES for 4-(1-hydroxyethyl)benzoic acid is CC(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-hydroxyethyl)benzoic acid?
The InChIKey is UBXQIJLWYJGCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3,(H,11,12).
What are the key properties of 4-(1-hydroxyethyl)benzoic acid?
4-(1-hydroxyethyl)benzoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)benzoic acid is sourced from PubChem (CID 506061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).