2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate

C14H20O3 — CID 173266764

IUPAC2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C)c(C(=O)OOCC(C)(C)C)c1
InChIInChI=1S/C14H20O3/c1-10-6-7-11(2)12(8-10)13(15)17-16-9-14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyGBUUYUULPOSALU-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.44
Rot. Bonds3

About 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate

2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate (PubChem CID 173266764) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
PubChem CID173266764
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C)c(C(=O)OOCC(C)(C)C)c1
InChIInChI=1S/C14H20O3/c1-10-6-7-11(2)12(8-10)13(15)17-16-9-14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyGBUUYUULPOSALU-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.44
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-dimethylpropyl 2-methylbenzenecarboperoxoate
CID 173265611
iodomethyl 2,5-dimethylbenzoate
CID 23448965
1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate
CID 173267438
nitroso 2,5-dimethylbenzoate
CID 175399120
2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate
CID 173266476
2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
CID 121000550
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
benzoyl 2,5-dimethylbenzoate
CID 87941827
2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
CID 174860800

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate?
The IUPAC name of 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate (CID 173266764) is 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate.
What is the SMILES notation for 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate?
The canonical SMILES for 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate is Cc1ccc(C)c(C(=O)OOCC(C)(C)C)c1.
What is the InChIKey of 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate?
The InChIKey is GBUUYUULPOSALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-6-7-11(2)12(8-10)13(15)17-16-9-14(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate?
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate has a molecular weight of 236.31 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173266764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).