benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate

C19H18O7 — CID 53244808

IUPACbenzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
SMILESCCCCOC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C19H18O7/c1-2-3-13-23-19(22)24-16-12-8-7-11-15(16)18(21)26-25-17(20)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKeyKXJKEZKAWQVNRL-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.93
Rot. Bonds6

About benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate

benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate (PubChem CID 53244808) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate.

Molecular Properties

Compound Namebenzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
PubChem CID53244808
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Namebenzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
SMILESCCCCOC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C19H18O7/c1-2-3-13-23-19(22)24-16-12-8-7-11-15(16)18(21)26-25-17(20)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKeyKXJKEZKAWQVNRL-UHFFFAOYSA-N
XLogP3.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
CID 53245067
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
(111C)butyl benzoate
CID 11994383
benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
benzoyl 2-(dimethylcarbamoyloxy)benzenecarboperoxoate
CID 53244935
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
hexyl (2-phenylphenyl) carbonate
CID 67180373
(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate
CID 91704527

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate?
The IUPAC name of benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate (CID 53244808) is benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate.
What is the SMILES notation for benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate?
The canonical SMILES for benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate is CCCCOC(=O)Oc1ccccc1C(=O)OOC(=O)c1ccccc1.
What is the InChIKey of benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate?
The InChIKey is KXJKEZKAWQVNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-2-3-13-23-19(22)24-16-12-8-7-11-15(16)18(21)26-25-17(20)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3.
What are the key properties of benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate?
benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate has a molecular weight of 358.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate is sourced from PubChem (CID 53244808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).