2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate

C18H20O3 — CID 142834806

IUPAC2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate
SMILESCc1ccc(-c2cccc(C(=O)OOCC(C)C)c2)cc1
InChIInChI=1S/C18H20O3/c1-13(2)12-20-21-18(19)17-6-4-5-16(11-17)15-9-7-14(3)8-10-15/h4-11,13H,12H2,1-3H3
InChIKeyOSWSIYIPLCEKPH-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.41
Rot. Bonds5

About 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate

2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate (PubChem CID 142834806) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate.

Molecular Properties

Compound Name2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate
PubChem CID142834806
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate
SMILESCc1ccc(-c2cccc(C(=O)OOCC(C)C)c2)cc1
InChIInChI=1S/C18H20O3/c1-13(2)12-20-21-18(19)17-6-4-5-16(11-17)15-9-7-14(3)8-10-15/h4-11,13H,12H2,1-3H3
InChIKeyOSWSIYIPLCEKPH-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
butan-2-yl 3-(4-acetyloxyphenyl)benzoate
CID 2891518
N-ethyl-N-methyl-3-(4-methylphenyl)benzamide
CID 145356700
1-[3-(4-ethoxyphenyl)phenyl]-2-methylpropan-1-one
CID 94278974
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
N,N-dimethyl-3-(4-methylphenyl)benzamide
CID 121373381
2,5-dimethylhexyl benzenecarboperoxoate
CID 22326009
tert-butyl azulene-5-carboxylate
CID 67371592
1-benzoylperoxypropan-2-yl benzoate
CID 175513779

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate?
The IUPAC name of 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate (CID 142834806) is 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate.
What is the SMILES notation for 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate?
The canonical SMILES for 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate is Cc1ccc(-c2cccc(C(=O)OOCC(C)C)c2)cc1.
What is the InChIKey of 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate?
The InChIKey is OSWSIYIPLCEKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-13(2)12-20-21-18(19)17-6-4-5-16(11-17)15-9-7-14(3)8-10-15/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate?
2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate has a molecular weight of 284.36 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate is sourced from PubChem (CID 142834806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).