(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene

C24H24O4 — CID 175518678

IUPAC(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
SMILESCc1cccc(C(=O)OOC(=O)c2cccc(C)c2)c1.Cc1ccccc1C
InChIInChI=1S/C16H14O4.C8H10/c1-11-5-3-7-13(9-11)15(17)19-20-16(18)14-8-4-6-12(2)10-14;1-7-5-3-4-6-8(7)2/h3-10H,1-2H3;3-6H,1-2H3
InChIKeyNRSLDFXVBODNKI-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.54
Rot. Bonds2

About (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene

(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene (PubChem CID 175518678) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene.

Molecular Properties

Compound Name(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
PubChem CID175518678
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
SMILESCc1cccc(C(=O)OOC(=O)c2cccc(C)c2)c1.Cc1ccccc1C
InChIInChI=1S/C16H14O4.C8H10/c1-11-5-3-7-13(9-11)15(17)19-20-16(18)14-8-4-6-12(2)10-14;1-7-5-3-4-6-8(7)2/h3-10H,1-2H3;3-6H,1-2H3
InChIKeyNRSLDFXVBODNKI-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.54
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'}

Analyze (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
hydroxymethyl 3-methylbenzoate
CID 54320661
bis(3-methylphenyl)methanone
CID 17848
(4-acetylphenyl) 3-methylbenzoate
CID 795319
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
(3-methylbenzoyl)azanium
CID 153183849
3-methylbenzoic acid
CID 7418
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene?
The IUPAC name of (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene (CID 175518678) is (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene.
What is the SMILES notation for (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene?
The canonical SMILES for (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene is Cc1cccc(C(=O)OOC(=O)c2cccc(C)c2)c1.Cc1ccccc1C.
What is the InChIKey of (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene?
The InChIKey is NRSLDFXVBODNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4.C8H10/c1-11-5-3-7-13(9-11)15(17)19-20-16(18)14-8-4-6-12(2)10-14;1-7-5-3-4-6-8(7)2/h3-10H,1-2H3;3-6H,1-2H3.
What are the key properties of (3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene?
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene has a molecular weight of 376.45 g/mol, XLogP of 5.54, 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;1,2-xylene is sourced from PubChem (CID 175518678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).