2-acetyloxybenzoate

C9H7O4- — CID 3434975

IUPAC2-acetyloxybenzoate
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)/p-1
InChIKeyBSYNRYMUTXBXSQ-UHFFFAOYSA-M
MW179.15 g/mol
LogP-0.02
Rot. Bonds2

About 2-acetyloxybenzoate

2-acetyloxybenzoate (PubChem CID 3434975) has the molecular formula C9H7O4- and a molecular weight of 179.15 g/mol. Its IUPAC name is 2-acetyloxybenzoate.

Molecular Properties

Compound Name2-acetyloxybenzoate
PubChem CID3434975
Molecular FormulaC9H7O4-
Molecular Weight179.15 g/mol
Exact Mass179.03
IUPAC Name2-acetyloxybenzoate
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)/p-1
InChIKeyBSYNRYMUTXBXSQ-UHFFFAOYSA-M
XLogP-0.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-acetyloxybenzoate?
The IUPAC name of 2-acetyloxybenzoate (CID 3434975) is 2-acetyloxybenzoate.
What is the SMILES notation for 2-acetyloxybenzoate?
The canonical SMILES for 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)[O-].
What is the InChIKey of 2-acetyloxybenzoate?
The InChIKey is BSYNRYMUTXBXSQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-acetyloxybenzoate?
2-acetyloxybenzoate has a molecular weight of 179.15 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoate is sourced from PubChem (CID 3434975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).