3-acetyl-2-acetyloxybenzoic acid

C11H10O5 — CID 18432402

IUPAC3-acetyl-2-acetyloxybenzoic acid
SMILESCC(=O)Oc1c(C(C)=O)cccc1C(=O)O
InChIInChI=1S/C11H10O5/c1-6(12)8-4-3-5-9(11(14)15)10(8)16-7(2)13/h3-5H,1-2H3,(H,14,15)
InChIKeyJZOSJSKKJSXUES-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.51
Rot. Bonds3

About 3-acetyl-2-acetyloxybenzoic acid

3-acetyl-2-acetyloxybenzoic acid (PubChem CID 18432402) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-acetyl-2-acetyloxybenzoic acid.

Molecular Properties

Compound Name3-acetyl-2-acetyloxybenzoic acid
PubChem CID18432402
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-acetyl-2-acetyloxybenzoic acid
SMILESCC(=O)Oc1c(C(C)=O)cccc1C(=O)O
InChIInChI=1S/C11H10O5/c1-6(12)8-4-3-5-9(11(14)15)10(8)16-7(2)13/h3-5H,1-2H3,(H,14,15)
InChIKeyJZOSJSKKJSXUES-UHFFFAOYSA-N
XLogP1.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-6-hydroxyphenyl) acetate
CID 586390
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
aluminum tris(2-acetyloxy-3-carboxyphenolate)
CID 70582813
3-acetyl-2-(trifluoromethoxy)benzoic acid
CID 174762676
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
2-acetyloxy-3-azidobenzoic acid
CID 150400967
2-acetyloxy-3-(1-aminopropyl)benzoic acid
CID 68635427
3-acetyloxy-2-methylbenzoic acid
CID 3798557
2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate
CID 22620908
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028
(2,6-dihydroxyphenyl) acetate
CID 19910305
3-acetyl-2-fluorobenzoic acid
CID 83410719

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-acetyloxybenzoic acid?
The IUPAC name of 3-acetyl-2-acetyloxybenzoic acid (CID 18432402) is 3-acetyl-2-acetyloxybenzoic acid.
What is the SMILES notation for 3-acetyl-2-acetyloxybenzoic acid?
The canonical SMILES for 3-acetyl-2-acetyloxybenzoic acid is CC(=O)Oc1c(C(C)=O)cccc1C(=O)O.
What is the InChIKey of 3-acetyl-2-acetyloxybenzoic acid?
The InChIKey is JZOSJSKKJSXUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-6(12)8-4-3-5-9(11(14)15)10(8)16-7(2)13/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-acetyl-2-acetyloxybenzoic acid?
3-acetyl-2-acetyloxybenzoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-acetyloxybenzoic acid is sourced from PubChem (CID 18432402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).