2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid

C18H16O7 — CID 90214669

IUPAC2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid
SMILESCC(C)OC(=O)Oc1ccccc1C(=O)c1ccccc1C(=O)OO
InChIInChI=1S/C18H16O7/c1-11(2)23-18(21)24-15-10-6-5-9-14(15)16(19)12-7-3-4-8-13(12)17(20)25-22/h3-11,22H,1-2H3
InChIKeyJDOCYASDGRASAG-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.47
Rot. Bonds5

About 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid

2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid (PubChem CID 90214669) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid.

Molecular Properties

Compound Name2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid
PubChem CID90214669
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid
SMILESCC(C)OC(=O)Oc1ccccc1C(=O)c1ccccc1C(=O)OO
InChIInChI=1S/C18H16O7/c1-11(2)23-18(21)24-15-10-6-5-9-14(15)16(19)12-7-3-4-8-13(12)17(20)25-22/h3-11,22H,1-2H3
InChIKeyJDOCYASDGRASAG-UHFFFAOYSA-N
XLogP3.47
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
CID 175019361
(2-acetylphenyl) methyl carbonate
CID 14493761
(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
CID 53244290
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
(2-methylsulfanylphenyl)-(2-propan-2-yloxyphenyl)methanone
CID 115788569
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
(5-fluoro-2-formylphenyl) propan-2-yl carbonate
CID 87274217
[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
CID 53245135
propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 56970918
[2-[2-(propylcarbamoyloxy)benzoyl]benzoyl] 2-[2-(propylcarbamoyloxy)benzoyl]benzenecarboperoxoate
CID 89287038

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid?
The IUPAC name of 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid (CID 90214669) is 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid.
What is the SMILES notation for 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid?
The canonical SMILES for 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid is CC(C)OC(=O)Oc1ccccc1C(=O)c1ccccc1C(=O)OO.
What is the InChIKey of 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid?
The InChIKey is JDOCYASDGRASAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-11(2)23-18(21)24-15-10-6-5-9-14(15)16(19)12-7-3-4-8-13(12)17(20)25-22/h3-11,22H,1-2H3.
What are the key properties of 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid?
2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid has a molecular weight of 344.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid is sourced from PubChem (CID 90214669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).