bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate

C93H102O36 — CID 163503642

IUPACbis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate
SMILESCC(C)(C)c1cc(C(=O)OCC2CO2)cc(C(=O)OCC2CO2)c1.Cc1cc(C(=O)OCC2CO2)c(C)cc1C(=O)OCC1CO1.Cc1cc(C(=O)OCC2CO2)cc(C(=O)OCC2CO2)c1.Cc1cc(C)c(C(=O)OCC2CO2)cc1C(=O)OCC1CO1.O=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)cc1.O=C(OCC1CO1)c1cccc(C(=O)OCC2CO2)c1
InChIInChI=1S/C18H22O6.2C16H18O6.C15H16O6.2C14H14O6/c1-18(2,3)13-5-11(16(19)23-9-14-7-21-14)4-12(6-13)17(20)24-10-15-8-22-15;1-9-3-14(16(18)22-8-12-6-20-12)10(2)4-13(9)15(17)21-7-11-5-19-11;1-9-3-10(2)14(16(18)22-8-12-6-20-12)4-13(9)15(17)21-7-11-5-19-11;1-9-2-10(14(16)20-7-12-5-18-12)4-11(3-9)15(17)21-8-13-6-19-13;15-13(19-7-11-5-17-11)9-1-2-10(4-3-9)14(16)20-8-12-6-18-12;15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h4-6,14-15H,7-10H2,1-3H3;2*3-4,11-12H,5-8H2,1-2H3;2-4,12-13H,5-8H2,1H3;2*1-4,11-12H,5-8H2
InChIKeyCWUAQQWPROUKKT-UHFFFAOYSA-N
MW1795.80 g/mol
LogP7.63
Rot. Bonds36

About bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate

bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate (PubChem CID 163503642) has the molecular formula C93H102O36 and a molecular weight of 1795.80 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate
PubChem CID163503642
Molecular FormulaC93H102O36
Molecular Weight1795.80 g/mol
Exact Mass1794.62
IUPAC Namebis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate
SMILESCC(C)(C)c1cc(C(=O)OCC2CO2)cc(C(=O)OCC2CO2)c1.Cc1cc(C(=O)OCC2CO2)c(C)cc1C(=O)OCC1CO1.Cc1cc(C(=O)OCC2CO2)cc(C(=O)OCC2CO2)c1.Cc1cc(C)c(C(=O)OCC2CO2)cc1C(=O)OCC1CO1.O=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)cc1.O=C(OCC1CO1)c1cccc(C(=O)OCC2CO2)c1
InChIInChI=1S/C18H22O6.2C16H18O6.C15H16O6.2C14H14O6/c1-18(2,3)13-5-11(16(19)23-9-14-7-21-14)4-12(6-13)17(20)24-10-15-8-22-15;1-9-3-14(16(18)22-8-12-6-20-12)10(2)4-13(9)15(17)21-7-11-5-19-11;1-9-3-10(2)14(16(18)22-8-12-6-20-12)4-13(9)15(17)21-7-11-5-19-11;1-9-2-10(14(16)20-7-12-5-18-12)4-11(3-9)15(17)21-8-13-6-19-13;15-13(19-7-11-5-17-11)9-1-2-10(4-3-9)14(16)20-8-12-6-18-12;15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h4-6,14-15H,7-10H2,1-3H3;2*3-4,11-12H,5-8H2,1-2H3;2-4,12-13H,5-8H2,1H3;2*1-4,11-12H,5-8H2
InChIKeyCWUAQQWPROUKKT-UHFFFAOYSA-N
XLogP7.63
TPSA465.96 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.80
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate (CID 163503642) is bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate is CC(C)(C)c1cc(C(=O)OCC2CO2)cc(C(=O)OCC2CO2)c1.Cc1cc(C(=O)OCC2CO2)c(C)cc1C(=O)OCC1CO1.Cc1cc(C(=O)OCC2CO2)cc(C(=O)OCC2CO2)c1.Cc1cc(C)c(C(=O)OCC2CO2)cc1C(=O)OCC1CO1.O=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)cc1.O=C(OCC1CO1)c1cccc(C(=O)OCC2CO2)c1.
What is the InChIKey of bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate?
The InChIKey is CWUAQQWPROUKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6.2C16H18O6.C15H16O6.2C14H14O6/c1-18(2,3)13-5-11(16(19)23-9-14-7-21-14)4-12(6-13)17(20)24-10-15-8-22-15;1-9-3-14(16(18)22-8-12-6-20-12)10(2)4-13(9)15(17)21-7-11-5-19-11;1-9-3-10(2)14(16(18)22-8-12-6-20-12)4-13(9)15(17)21-7-11-5-19-11;1-9-2-10(14(16)20-7-12-5-18-12)4-11(3-9)15(17)21-8-13-6-19-13;15-13(19-7-11-5-17-11)9-1-2-10(4-3-9)14(16)20-8-12-6-18-12;15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h4-6,14-15H,7-10H2,1-3H3;2*3-4,11-12H,5-8H2,1-2H3;2-4,12-13H,5-8H2,1H3;2*1-4,11-12H,5-8H2.
What are the key properties of bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate?
bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate has a molecular weight of 1795.80 g/mol, XLogP of 7.63, 36 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 163503642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).