benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol

C29H34O5 — CID 174924594

IUPACbenzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol
SMILESCc1ccc(O)c(C(C)(C)C)c1C(C)(C)C.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H24O.C14H10O4/c1-10-8-9-11(16)13(15(5,6)7)12(10)14(2,3)4;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h8-9,16H,1-7H3;1-10H
InChIKeyMPFBWRLPLVJWMI-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.91
Rot. Bonds2

About benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol

benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol (PubChem CID 174924594) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol
PubChem CID174924594
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Namebenzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol
SMILESCc1ccc(O)c(C(C)(C)C)c1C(C)(C)C.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H24O.C14H10O4/c1-10-8-9-11(16)13(15(5,6)7)12(10)14(2,3)4;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h8-9,16H,1-7H3;1-10H
InChIKeyMPFBWRLPLVJWMI-UHFFFAOYSA-N
XLogP6.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 19766641
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benzoyl benzenecarboperoxoate;trioxirane
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CID 163525367
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
(2-methylphenyl) benzenecarboperoxoate
CID 20535539
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Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol?
The IUPAC name of benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol (CID 174924594) is benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol.
What is the SMILES notation for benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol?
The canonical SMILES for benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol is Cc1ccc(O)c(C(C)(C)C)c1C(C)(C)C.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol?
The InChIKey is MPFBWRLPLVJWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C14H10O4/c1-10-8-9-11(16)13(15(5,6)7)12(10)14(2,3)4;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h8-9,16H,1-7H3;1-10H.
What are the key properties of benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol?
benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol has a molecular weight of 462.59 g/mol, XLogP of 6.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;2,3-ditert-butyl-4-methylphenol is sourced from PubChem (CID 174924594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).