propan-2-yl 2-ethylbenzenecarboperoxoate

C12H16O3 — CID 90357464

IUPACpropan-2-yl 2-ethylbenzenecarboperoxoate
SMILESCCc1ccccc1C(=O)OOC(C)C
InChIInChI=1S/C12H16O3/c1-4-10-7-5-6-8-11(10)12(13)15-14-9(2)3/h5-9H,4H2,1-3H3
InChIKeyLXOFCESBUJCVJS-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.75
Rot. Bonds4

About propan-2-yl 2-ethylbenzenecarboperoxoate

propan-2-yl 2-ethylbenzenecarboperoxoate (PubChem CID 90357464) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is propan-2-yl 2-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Namepropan-2-yl 2-ethylbenzenecarboperoxoate
PubChem CID90357464
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepropan-2-yl 2-ethylbenzenecarboperoxoate
SMILESCCc1ccccc1C(=O)OOC(C)C
InChIInChI=1S/C12H16O3/c1-4-10-7-5-6-8-11(10)12(13)15-14-9(2)3/h5-9H,4H2,1-3H3
InChIKeyLXOFCESBUJCVJS-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'}

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Related Compounds

(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
2-methylbutyl 2-ethylbenzoate
CID 175585284
2-[2-(2-ethylbenzoyl)oxypropoxy]propyl 2-ethylbenzoate
CID 23024581
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
propanoyloxycarbonyl 2-ethylbenzoate
CID 175104015
CID 174739089
CID 174739089
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650
[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate
CID 140582334
1,3-diethoxypropan-2-yl 2-ethylbenzoate
CID 141430139
2-hexyldecyl 2-ethylbenzoate
CID 139434549

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-ethylbenzenecarboperoxoate?
The IUPAC name of propan-2-yl 2-ethylbenzenecarboperoxoate (CID 90357464) is propan-2-yl 2-ethylbenzenecarboperoxoate.
What is the SMILES notation for propan-2-yl 2-ethylbenzenecarboperoxoate?
The canonical SMILES for propan-2-yl 2-ethylbenzenecarboperoxoate is CCc1ccccc1C(=O)OOC(C)C.
What is the InChIKey of propan-2-yl 2-ethylbenzenecarboperoxoate?
The InChIKey is LXOFCESBUJCVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-10-7-5-6-8-11(10)12(13)15-14-9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-ethylbenzenecarboperoxoate?
propan-2-yl 2-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 2-ethylbenzenecarboperoxoate is sourced from PubChem (CID 90357464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).