2-acetyloxybenzoic acid

C9H8O4 — CID 2244

IUPAC2-acetyloxybenzoic acid
SMILESCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyBSYNRYMUTXBXSQ-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.31
Rot. Bonds2

About 2-acetyloxybenzoic acid

2-acetyloxybenzoic acid (PubChem CID 2244) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid.

Molecular Properties

Compound Name2-acetyloxybenzoic acid
PubChem CID2244
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-acetyloxybenzoic acid
SMILESCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyBSYNRYMUTXBXSQ-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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Related Compounds

Salicylic Acid
CID 338
Methyl Salicylate
CID 4133
3-Phenoxybenzoic acid
CID 19539
Benzyl Salicylate
CID 8363
4-Hydroxycoumarin
CID 54682930
Salsalate
CID 5161
Phenyl Salicylate
CID 8361
2-Ethylhexyl salicylate
CID 8364
Ethyl Salicylate
CID 8365
Salicylate
CID 54675850
5-Methoxysalicylic Acid
CID 75787
p-tert-Butylphenyl salicylate
CID 66597

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid?
The IUPAC name of 2-acetyloxybenzoic acid (CID 2244) is 2-acetyloxybenzoic acid.
What is the SMILES notation for 2-acetyloxybenzoic acid?
The canonical SMILES for 2-acetyloxybenzoic acid is CC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-acetyloxybenzoic acid?
The InChIKey is BSYNRYMUTXBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 2-acetyloxybenzoic acid?
2-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 2-acetyloxybenzoic acid is sourced from PubChem (CID 2244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).