(3-methylbenzoyl) 3-methylbenzenecarboperoxoate

C16H14O4 — CID 14121487

IUPAC(3-methylbenzoyl) 3-methylbenzenecarboperoxoate
SMILESCc1cccc(C(=O)OOC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C16H14O4/c1-11-5-3-7-13(9-11)15(17)19-20-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyNLBJAOHLJABDAU-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.23
Rot. Bonds2

About (3-methylbenzoyl) 3-methylbenzenecarboperoxoate

(3-methylbenzoyl) 3-methylbenzenecarboperoxoate (PubChem CID 14121487) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3-methylbenzoyl) 3-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name(3-methylbenzoyl) 3-methylbenzenecarboperoxoate
PubChem CID14121487
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(3-methylbenzoyl) 3-methylbenzenecarboperoxoate
SMILESCc1cccc(C(=O)OOC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C16H14O4/c1-11-5-3-7-13(9-11)15(17)19-20-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyNLBJAOHLJABDAU-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylbenzoyl) 3-methylbenzenecarboperoxoate?
The IUPAC name of (3-methylbenzoyl) 3-methylbenzenecarboperoxoate (CID 14121487) is (3-methylbenzoyl) 3-methylbenzenecarboperoxoate.
What is the SMILES notation for (3-methylbenzoyl) 3-methylbenzenecarboperoxoate?
The canonical SMILES for (3-methylbenzoyl) 3-methylbenzenecarboperoxoate is Cc1cccc(C(=O)OOC(=O)c2cccc(C)c2)c1.
What is the InChIKey of (3-methylbenzoyl) 3-methylbenzenecarboperoxoate?
The InChIKey is NLBJAOHLJABDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-11-5-3-7-13(9-11)15(17)19-20-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3.
What are the key properties of (3-methylbenzoyl) 3-methylbenzenecarboperoxoate?
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate has a molecular weight of 270.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzoyl) 3-methylbenzenecarboperoxoate is sourced from PubChem (CID 14121487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).