2,2-dimethylpropyl 2-methylbenzenecarboperoxoate

C13H18O3 — CID 173265611

IUPAC2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
SMILESCc1ccccc1C(=O)OOCC(C)(C)C
InChIInChI=1S/C13H18O3/c1-10-7-5-6-8-11(10)12(14)16-15-9-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyBBNGKHFLTTUARO-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.13
Rot. Bonds3

About 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate

2,2-dimethylpropyl 2-methylbenzenecarboperoxoate (PubChem CID 173265611) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
PubChem CID173265611
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
SMILESCc1ccccc1C(=O)OOCC(C)(C)C
InChIInChI=1S/C13H18O3/c1-10-7-5-6-8-11(10)12(14)16-15-9-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyBBNGKHFLTTUARO-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.13
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

2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
CID 174860800
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
CID 173266764
prop-2-ynyl 2-methylbenzenecarboperoxoate
CID 174519881
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
CID 87127144
(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate
CID 54074051
bromo 2-methylbenzoate
CID 67185739
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethane;methane;methyl 2-methylbenzoate
CID 168902289
propyl 2-methylbenzoate
CID 23432654
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate?
The IUPAC name of 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate (CID 173265611) is 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate?
The canonical SMILES for 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate is Cc1ccccc1C(=O)OOCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate?
The InChIKey is BBNGKHFLTTUARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10-7-5-6-8-11(10)12(14)16-15-9-13(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate?
2,2-dimethylpropyl 2-methylbenzenecarboperoxoate has a molecular weight of 222.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-methylbenzenecarboperoxoate is sourced from PubChem (CID 173265611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).