acetyl benzenecarboperoxoate

C9H8O4 — CID 12568

IUPACacetyl benzenecarboperoxoate
SMILESCC(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyPDAVOLCVHOKLEO-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.32
Rot. Bonds1

About acetyl benzenecarboperoxoate

acetyl benzenecarboperoxoate (PubChem CID 12568) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is acetyl benzenecarboperoxoate.

Molecular Properties

Compound Nameacetyl benzenecarboperoxoate
PubChem CID12568
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Nameacetyl benzenecarboperoxoate
SMILESCC(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyPDAVOLCVHOKLEO-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl benzenecarboperoxoate?
The IUPAC name of acetyl benzenecarboperoxoate (CID 12568) is acetyl benzenecarboperoxoate.
What is the SMILES notation for acetyl benzenecarboperoxoate?
The canonical SMILES for acetyl benzenecarboperoxoate is CC(=O)OOC(=O)c1ccccc1.
What is the InChIKey of acetyl benzenecarboperoxoate?
The InChIKey is PDAVOLCVHOKLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of acetyl benzenecarboperoxoate?
acetyl benzenecarboperoxoate has a molecular weight of 180.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl benzenecarboperoxoate is sourced from PubChem (CID 12568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).