benzenecarboperoxoic acid;butyl benzenecarboperoxoate

C18H20O6 — CID 87774201

IUPACbenzenecarboperoxoic acid;butyl benzenecarboperoxoate
SMILESCCCCOOC(=O)c1ccccc1.O=C(OO)c1ccccc1
InChIInChI=1S/C11H14O3.C7H6O3/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10;8-7(10-9)6-4-2-1-3-5-6/h4-8H,2-3,9H2,1H3;1-5,9H
InChIKeyRMCHGKPIMHBXBM-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.89
Rot. Bonds6

About benzenecarboperoxoic acid;butyl benzenecarboperoxoate

benzenecarboperoxoic acid;butyl benzenecarboperoxoate (PubChem CID 87774201) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is benzenecarboperoxoic acid;butyl benzenecarboperoxoate.

Molecular Properties

Compound Namebenzenecarboperoxoic acid;butyl benzenecarboperoxoate
PubChem CID87774201
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namebenzenecarboperoxoic acid;butyl benzenecarboperoxoate
SMILESCCCCOOC(=O)c1ccccc1.O=C(OO)c1ccccc1
InChIInChI=1S/C11H14O3.C7H6O3/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10;8-7(10-9)6-4-2-1-3-5-6/h4-8H,2-3,9H2,1H3;1-5,9H
InChIKeyRMCHGKPIMHBXBM-UHFFFAOYSA-N
XLogP3.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
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

cerium;pentyl benzenecarboperoxoate
CID 159802548
butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
CID 88518227
benzenecarboperoxoic acid;propane
CID 87106834
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
(111C)butyl benzoate
CID 11994383
butyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266765
pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280

Frequently Asked Questions

What is the IUPAC name of benzenecarboperoxoic acid;butyl benzenecarboperoxoate?
The IUPAC name of benzenecarboperoxoic acid;butyl benzenecarboperoxoate (CID 87774201) is benzenecarboperoxoic acid;butyl benzenecarboperoxoate.
What is the SMILES notation for benzenecarboperoxoic acid;butyl benzenecarboperoxoate?
The canonical SMILES for benzenecarboperoxoic acid;butyl benzenecarboperoxoate is CCCCOOC(=O)c1ccccc1.O=C(OO)c1ccccc1.
What is the InChIKey of benzenecarboperoxoic acid;butyl benzenecarboperoxoate?
The InChIKey is RMCHGKPIMHBXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C7H6O3/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10;8-7(10-9)6-4-2-1-3-5-6/h4-8H,2-3,9H2,1H3;1-5,9H.
What are the key properties of benzenecarboperoxoic acid;butyl benzenecarboperoxoate?
benzenecarboperoxoic acid;butyl benzenecarboperoxoate has a molecular weight of 332.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboperoxoic acid;butyl benzenecarboperoxoate is sourced from PubChem (CID 87774201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).