propan-2-yl 3,5-dimethylbenzenecarboperoxoate

C12H16O3 — CID 173265568

IUPACpropan-2-yl 3,5-dimethylbenzenecarboperoxoate
SMILESCc1cc(C)cc(C(=O)OOC(C)C)c1
InChIInChI=1S/C12H16O3/c1-8(2)14-15-12(13)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3
InChIKeyIEZOTBRLVUUILT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.80
Rot. Bonds3

About propan-2-yl 3,5-dimethylbenzenecarboperoxoate

propan-2-yl 3,5-dimethylbenzenecarboperoxoate (PubChem CID 173265568) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is propan-2-yl 3,5-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Namepropan-2-yl 3,5-dimethylbenzenecarboperoxoate
PubChem CID173265568
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepropan-2-yl 3,5-dimethylbenzenecarboperoxoate
SMILESCc1cc(C)cc(C(=O)OOC(C)C)c1
InChIInChI=1S/C12H16O3/c1-8(2)14-15-12(13)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3
InChIKeyIEZOTBRLVUUILT-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.80
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'}

Analyze propan-2-yl 3,5-dimethylbenzenecarboperoxoate 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

1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate
CID 173266460
1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
CID 173266234
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012
1-(3,5-dimethylphenyl)-2-propan-2-yloxyethanone
CID 115785051
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
bis(3,5-dimethylphenyl)methanone
CID 15640171
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
CID 6328639
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737
(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate
CID 173267390

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,5-dimethylbenzenecarboperoxoate?
The IUPAC name of propan-2-yl 3,5-dimethylbenzenecarboperoxoate (CID 173265568) is propan-2-yl 3,5-dimethylbenzenecarboperoxoate.
What is the SMILES notation for propan-2-yl 3,5-dimethylbenzenecarboperoxoate?
The canonical SMILES for propan-2-yl 3,5-dimethylbenzenecarboperoxoate is Cc1cc(C)cc(C(=O)OOC(C)C)c1.
What is the InChIKey of propan-2-yl 3,5-dimethylbenzenecarboperoxoate?
The InChIKey is IEZOTBRLVUUILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)14-15-12(13)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3.
What are the key properties of propan-2-yl 3,5-dimethylbenzenecarboperoxoate?
propan-2-yl 3,5-dimethylbenzenecarboperoxoate has a molecular weight of 208.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,5-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173265568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).