prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate

C13H14O4 — CID 174614301

IUPACprop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate
SMILESC=CC(=O)OOC(=O)c1ccc(C)cc1CC
InChIInChI=1S/C13H14O4/c1-4-10-8-9(3)6-7-11(10)13(15)17-16-12(14)5-2/h5-8H,2,4H2,1,3H3
InChIKeyCWPNZKUSRCSSOQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.36
Rot. Bonds3

About prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate

prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate (PubChem CID 174614301) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Nameprop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate
PubChem CID174614301
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameprop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate
SMILESC=CC(=O)OOC(=O)c1ccc(C)cc1CC
InChIInChI=1S/C13H14O4/c1-4-10-8-9(3)6-7-11(10)13(15)17-16-12(14)5-2/h5-8H,2,4H2,1,3H3
InChIKeyCWPNZKUSRCSSOQ-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate?
The IUPAC name of prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate (CID 174614301) is prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate.
What is the SMILES notation for prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate?
The canonical SMILES for prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate is C=CC(=O)OOC(=O)c1ccc(C)cc1CC.
What is the InChIKey of prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate?
The InChIKey is CWPNZKUSRCSSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-10-8-9(3)6-7-11(10)13(15)17-16-12(14)5-2/h5-8H,2,4H2,1,3H3.
What are the key properties of prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate?
prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate has a molecular weight of 234.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate is sourced from PubChem (CID 174614301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).