diethyl 2-hydroperoxybenzene-1,4-dicarboxylate

C12H14O6 — CID 174358590

IUPACdiethyl 2-hydroperoxybenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(OO)c1
InChIInChI=1S/C12H14O6/c1-3-16-11(13)8-5-6-9(10(7-8)18-15)12(14)17-4-2/h5-7,15H,3-4H2,1-2H3
InChIKeyORKKMCYEJSXQFZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.89
Rot. Bonds5

About diethyl 2-hydroperoxybenzene-1,4-dicarboxylate

diethyl 2-hydroperoxybenzene-1,4-dicarboxylate (PubChem CID 174358590) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is diethyl 2-hydroperoxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-hydroperoxybenzene-1,4-dicarboxylate
PubChem CID174358590
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namediethyl 2-hydroperoxybenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(OO)c1
InChIInChI=1S/C12H14O6/c1-3-16-11(13)8-5-6-9(10(7-8)18-15)12(14)17-4-2/h5-7,15H,3-4H2,1-2H3
InChIKeyORKKMCYEJSXQFZ-UHFFFAOYSA-N
XLogP1.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone
CID 174910592
ethyl 3,4-diethoxybenzoate
CID 586407
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroperoxybenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-hydroperoxybenzene-1,4-dicarboxylate (CID 174358590) is diethyl 2-hydroperoxybenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-hydroperoxybenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-hydroperoxybenzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)OCC)c(OO)c1.
What is the InChIKey of diethyl 2-hydroperoxybenzene-1,4-dicarboxylate?
The InChIKey is ORKKMCYEJSXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-3-16-11(13)8-5-6-9(10(7-8)18-15)12(14)17-4-2/h5-7,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-hydroperoxybenzene-1,4-dicarboxylate?
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroperoxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 174358590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).