acetylperoxy benzenecarboperoxoate

C9H8O6 — CID 154134678

IUPACacetylperoxy benzenecarboperoxoate
SMILESCC(=O)OOOOC(=O)c1ccccc1
InChIInChI=1S/C9H8O6/c1-7(10)12-14-15-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyFWXLDNSTUNVCHC-UHFFFAOYSA-N
MW212.16 g/mol
LogP1.18
Rot. Bonds4

About acetylperoxy benzenecarboperoxoate

acetylperoxy benzenecarboperoxoate (PubChem CID 154134678) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is acetylperoxy benzenecarboperoxoate.

Molecular Properties

Compound Nameacetylperoxy benzenecarboperoxoate
PubChem CID154134678
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Nameacetylperoxy benzenecarboperoxoate
SMILESCC(=O)OOOOC(=O)c1ccccc1
InChIInChI=1S/C9H8O6/c1-7(10)12-14-15-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyFWXLDNSTUNVCHC-UHFFFAOYSA-N
XLogP1.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butylperoxy benzenecarboperoxoate
CID 19065300
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 162308474
CID 162308474
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
benzoyloxycarbonylperoxyperoxycarbonyl benzoate
CID 54252769
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
chloro acetate;chloro benzoate
CID 68991315
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958

Frequently Asked Questions

What is the IUPAC name of acetylperoxy benzenecarboperoxoate?
The IUPAC name of acetylperoxy benzenecarboperoxoate (CID 154134678) is acetylperoxy benzenecarboperoxoate.
What is the SMILES notation for acetylperoxy benzenecarboperoxoate?
The canonical SMILES for acetylperoxy benzenecarboperoxoate is CC(=O)OOOOC(=O)c1ccccc1.
What is the InChIKey of acetylperoxy benzenecarboperoxoate?
The InChIKey is FWXLDNSTUNVCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-7(10)12-14-15-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of acetylperoxy benzenecarboperoxoate?
acetylperoxy benzenecarboperoxoate has a molecular weight of 212.16 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylperoxy benzenecarboperoxoate is sourced from PubChem (CID 154134678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).