bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C29H30O6 — CID 2925267

IUPACbis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCc1ccc(C(=O)COC(=O)C2C3C=CC(C3)C2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C29H30O6/c1-16-5-7-20(11-18(16)3)24(30)14-34-28(32)26-22-9-10-23(13-22)27(26)29(33)35-15-25(31)21-8-6-17(2)19(4)12-21/h5-12,22-23,26-27H,13-15H2,1-4H3
InChIKeyZMYBWGJEGFLYFD-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.51
Rot. Bonds8

About bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 2925267) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID2925267
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Namebis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCc1ccc(C(=O)COC(=O)C2C3C=CC(C3)C2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C29H30O6/c1-16-5-7-20(11-18(16)3)24(30)14-34-28(32)26-22-9-10-23(13-22)27(26)29(33)35-15-25(31)21-8-6-17(2)19(4)12-21/h5-12,22-23,26-27H,13-15H2,1-4H3
InChIKeyZMYBWGJEGFLYFD-UHFFFAOYSA-N
XLogP4.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 2925267) is bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is Cc1ccc(C(=O)COC(=O)C2C3C=CC(C3)C2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ZMYBWGJEGFLYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6/c1-16-5-7-20(11-18(16)3)24(30)14-34-28(32)26-22-9-10-23(13-22)27(26)29(33)35-15-25(31)21-8-6-17(2)19(4)12-21/h5-12,22-23,26-27H,13-15H2,1-4H3.
What are the key properties of bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 474.55 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 2925267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).