2-ethoxyethyl 4-ethoxybenzenecarboperoxoate

C13H18O5 — CID 173265434

IUPAC2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
SMILESCCOCCOOC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C13H18O5/c1-3-15-9-10-17-18-13(14)11-5-7-12(8-6-11)16-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyKTQZBTRIDMVIFP-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.21
Rot. Bonds8

About 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate

2-ethoxyethyl 4-ethoxybenzenecarboperoxoate (PubChem CID 173265434) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate.

Molecular Properties

Compound Name2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
PubChem CID173265434
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
SMILESCCOCCOOC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C13H18O5/c1-3-15-9-10-17-18-13(14)11-5-7-12(8-6-11)16-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyKTQZBTRIDMVIFP-UHFFFAOYSA-N
XLogP2.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
2-ethoxyethyl 4-phenylbenzenecarboperoxoate
CID 173267525
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
4-ethoxy-1-(4-ethoxyphenyl)butan-1-one
CID 105093941
methyl 4-(2-methoxyethylperoxycarbonyl)benzoate
CID 58915618
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
4-(2-ethoxyethoxy)-N-[4-[[4-(2-ethoxyethoxy)benzoyl]amino]phenyl]benzamide
CID 17113406
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate?
The IUPAC name of 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate (CID 173265434) is 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate.
What is the SMILES notation for 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate?
The canonical SMILES for 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate is CCOCCOOC(=O)c1ccc(OCC)cc1.
What is the InChIKey of 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate?
The InChIKey is KTQZBTRIDMVIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-15-9-10-17-18-13(14)11-5-7-12(8-6-11)16-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate?
2-ethoxyethyl 4-ethoxybenzenecarboperoxoate has a molecular weight of 254.28 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-ethoxybenzenecarboperoxoate is sourced from PubChem (CID 173265434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).