benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate

C22H24O6 — CID 21486215

IUPACbenzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C8H14O2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-4-5-6-10-8(9)7(2)3/h1-10H;2,4-6H2,1,3H3
InChIKeyDOXPTAMMDIVYCF-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.52
Rot. Bonds6

About benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate

benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate (PubChem CID 21486215) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
PubChem CID21486215
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Namebenzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C8H14O2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-4-5-6-10-8(9)7(2)3/h1-10H;2,4-6H2,1,3H3
InChIKeyDOXPTAMMDIVYCF-UHFFFAOYSA-N
XLogP4.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate
CID 174305038
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
(111C)butyl benzoate
CID 11994383
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
butyl 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 70370086

Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate?
The IUPAC name of benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate (CID 21486215) is benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate.
What is the SMILES notation for benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate?
The canonical SMILES for benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate?
The InChIKey is DOXPTAMMDIVYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C8H14O2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-4-5-6-10-8(9)7(2)3/h1-10H;2,4-6H2,1,3H3.
What are the key properties of benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate?
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate has a molecular weight of 384.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate is sourced from PubChem (CID 21486215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).