bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide

C32H46O10 — CID 175173285

IUPACbis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCC)cc1.CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1.OO
InChIInChI=1S/2C16H22O4.H2O2/c2*1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2;1-2/h2*7-10H,3-6,11-12H2,1-2H3;1-2H
InChIKeyGAPRLPJOWJQGEP-UHFFFAOYSA-N
MW590.71 g/mol
LogP7.22
Rot. Bonds16

About bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide (PubChem CID 175173285) has the molecular formula C32H46O10 and a molecular weight of 590.71 g/mol. Its IUPAC name is bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide.

Molecular Properties

Compound Namebis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
PubChem CID175173285
Molecular FormulaC32H46O10
Molecular Weight590.71 g/mol
Exact Mass590.31
IUPAC Namebis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCC)cc1.CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1.OO
InChIInChI=1S/2C16H22O4.H2O2/c2*1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2;1-2/h2*7-10H,3-6,11-12H2,1-2H3;1-2H
InChIKeyGAPRLPJOWJQGEP-UHFFFAOYSA-N
XLogP7.22
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

(111C)butyl benzoate
CID 11994383
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
azane;butyl 4-aminobenzoate
CID 175088613
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
CID 68853491
CID 68853491

Frequently Asked Questions

What is the IUPAC name of bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide?
The IUPAC name of bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide (CID 175173285) is bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide.
What is the SMILES notation for bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide?
The canonical SMILES for bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide is CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1.CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1.OO.
What is the InChIKey of bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide?
The InChIKey is GAPRLPJOWJQGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22O4.H2O2/c2*1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2;1-2/h2*7-10H,3-6,11-12H2,1-2H3;1-2H.
What are the key properties of bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide?
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide has a molecular weight of 590.71 g/mol, XLogP of 7.22, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide is sourced from PubChem (CID 175173285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).