propan-2-yl 4-ethylbenzenecarboperoxoate

C12H16O3 — CID 173268012

IUPACpropan-2-yl 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC(C)C)cc1
InChIInChI=1S/C12H16O3/c1-4-10-5-7-11(8-6-10)12(13)15-14-9(2)3/h5-9H,4H2,1-3H3
InChIKeyQUMIPVFQXNNPPW-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.75
Rot. Bonds4

About propan-2-yl 4-ethylbenzenecarboperoxoate

propan-2-yl 4-ethylbenzenecarboperoxoate (PubChem CID 173268012) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is propan-2-yl 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Namepropan-2-yl 4-ethylbenzenecarboperoxoate
PubChem CID173268012
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepropan-2-yl 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC(C)C)cc1
InChIInChI=1S/C12H16O3/c1-4-10-5-7-11(8-6-10)12(13)15-14-9(2)3/h5-9H,4H2,1-3H3
InChIKeyQUMIPVFQXNNPPW-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.75
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 4-ethylbenzenecarboperoxoate 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-[1-(4-ethylbenzoyl)peroxyethoxycarbonyloxy]ethyl 4-ethylbenzenecarboperoxoate
CID 139901182
propan-2-yl 4-ethylbenzoate
CID 583760
[1-(4-ethylbenzoyl)peroxy-2,2-dimethylpropyl] 4-ethylbenzenecarboperoxoate
CID 173266680
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268003
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate
CID 173404496
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethylbenzenecarboperoxoate?
The IUPAC name of propan-2-yl 4-ethylbenzenecarboperoxoate (CID 173268012) is propan-2-yl 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for propan-2-yl 4-ethylbenzenecarboperoxoate?
The canonical SMILES for propan-2-yl 4-ethylbenzenecarboperoxoate is CCc1ccc(C(=O)OOC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-ethylbenzenecarboperoxoate?
The InChIKey is QUMIPVFQXNNPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-10-5-7-11(8-6-10)12(13)15-14-9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of propan-2-yl 4-ethylbenzenecarboperoxoate?
propan-2-yl 4-ethylbenzenecarboperoxoate has a molecular weight of 208.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 173268012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).