4-acetyloxybenzoic acid

C9H8O4 — CID 16865

IUPAC4-acetyloxybenzoic acid
SMILESCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyGDBUZIKSJGRBJP-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.31
Rot. Bonds2

About 4-acetyloxybenzoic acid

4-acetyloxybenzoic acid (PubChem CID 16865) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-acetyloxybenzoic acid.

Molecular Properties

Compound Name4-acetyloxybenzoic acid
PubChem CID16865
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4-acetyloxybenzoic acid
SMILESCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyGDBUZIKSJGRBJP-UHFFFAOYSA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybenzoic acid?
The IUPAC name of 4-acetyloxybenzoic acid (CID 16865) is 4-acetyloxybenzoic acid.
What is the SMILES notation for 4-acetyloxybenzoic acid?
The canonical SMILES for 4-acetyloxybenzoic acid is CC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-acetyloxybenzoic acid?
The InChIKey is GDBUZIKSJGRBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 4-acetyloxybenzoic acid?
4-acetyloxybenzoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybenzoic acid is sourced from PubChem (CID 16865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).