diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate

C15H20O6 — CID 59899867

IUPACdiethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
SMILESCCOOCc1cc(C(=O)OCC)cc(C(=O)OCC)c1
InChIInChI=1S/C15H20O6/c1-4-18-14(16)12-7-11(10-21-20-6-3)8-13(9-12)15(17)19-5-2/h7-9H,4-6,10H2,1-3H3
InChIKeyOZDNUGFKBFHZJY-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.51
Rot. Bonds8

About diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate

diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate (PubChem CID 59899867) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
PubChem CID59899867
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namediethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
SMILESCCOOCc1cc(C(=O)OCC)cc(C(=O)OCC)c1
InChIInChI=1S/C15H20O6/c1-4-18-14(16)12-7-11(10-21-20-6-3)8-13(9-12)15(17)19-5-2/h7-9H,4-6,10H2,1-3H3
InChIKeyOZDNUGFKBFHZJY-UHFFFAOYSA-N
XLogP2.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(methoxymethyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814471
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate (CID 59899867) is diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate is CCOOCc1cc(C(=O)OCC)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate?
The InChIKey is OZDNUGFKBFHZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-18-14(16)12-7-11(10-21-20-6-3)8-13(9-12)15(17)19-5-2/h7-9H,4-6,10H2,1-3H3.
What are the key properties of diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate?
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 59899867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).