3,5-diacetyloxybenzoic acid

C11H10O6 — CID 539869

IUPAC3,5-diacetyloxybenzoic acid
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)O)c1
InChIInChI=1S/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
InChIKeyQBTDQJMLMVEUTQ-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.24
Rot. Bonds3

About 3,5-diacetyloxybenzoic acid

3,5-diacetyloxybenzoic acid (PubChem CID 539869) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3,5-diacetyloxybenzoic acid.

Molecular Properties

Compound Name3,5-diacetyloxybenzoic acid
PubChem CID539869
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name3,5-diacetyloxybenzoic acid
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)O)c1
InChIInChI=1S/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
InChIKeyQBTDQJMLMVEUTQ-UHFFFAOYSA-N
XLogP1.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-diacetyloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetyloxybenzoic acid?
The IUPAC name of 3,5-diacetyloxybenzoic acid (CID 539869) is 3,5-diacetyloxybenzoic acid.
What is the SMILES notation for 3,5-diacetyloxybenzoic acid?
The canonical SMILES for 3,5-diacetyloxybenzoic acid is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)O)c1.
What is the InChIKey of 3,5-diacetyloxybenzoic acid?
The InChIKey is QBTDQJMLMVEUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3,5-diacetyloxybenzoic acid?
3,5-diacetyloxybenzoic acid has a molecular weight of 238.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetyloxybenzoic acid is sourced from PubChem (CID 539869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).