benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate

C20H20O8 — CID 53245214

IUPACbenzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate
SMILESCC(C)(C)OC(=O)OCOc1ccccc1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C20H20O8/c1-20(2,3)26-19(23)25-13-24-16-12-8-7-11-15(16)18(22)28-27-17(21)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3
InChIKeyLQKBDERFSLMETP-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.90
Rot. Bonds5

About benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate

benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate (PubChem CID 53245214) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate.

Molecular Properties

Compound Namebenzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate
PubChem CID53245214
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Namebenzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate
SMILESCC(C)(C)OC(=O)OCOc1ccccc1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C20H20O8/c1-20(2,3)26-19(23)25-13-24-16-12-8-7-11-15(16)18(22)28-27-17(21)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3
InChIKeyLQKBDERFSLMETP-UHFFFAOYSA-N
XLogP3.90
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
CID 53244808
bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
CID 59503276
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
CID 53245067
benzoyl 2-(dimethylcarbamoyloxy)benzenecarboperoxoate
CID 53244935
CID 162139404
CID 162139404
tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944
tert-butyl 2-(2-methoxy-2-oxoethoxy)benzoate
CID 134353565
phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate
CID 91489741
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 19766641
CID 19766641
argon;benzoyl benzenecarboperoxoate
CID 161437596

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate?
The IUPAC name of benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate (CID 53245214) is benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate.
What is the SMILES notation for benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate?
The canonical SMILES for benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate is CC(C)(C)OC(=O)OCOc1ccccc1C(=O)OOC(=O)c1ccccc1.
What is the InChIKey of benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate?
The InChIKey is LQKBDERFSLMETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-20(2,3)26-19(23)25-13-24-16-12-8-7-11-15(16)18(22)28-27-17(21)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3.
What are the key properties of benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate?
benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate has a molecular weight of 388.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate is sourced from PubChem (CID 53245214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).