bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C31H36O4 — CID 142747956

IUPACbis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCc1ccc(OC(=O)C2=C(C(=O)Oc3ccc(CC)c(CC)c3)C3C=CC2C3(C)C)cc1CC
InChIInChI=1S/C31H36O4/c1-7-19-11-13-23(17-21(19)9-3)34-29(32)27-25-15-16-26(31(25,5)6)28(27)30(33)35-24-14-12-20(8-2)22(10-4)18-24/h11-18,25-26H,7-10H2,1-6H3
InChIKeyVXRQKZZUMAQMON-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.59
Rot. Bonds8

About bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 142747956) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID142747956
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Namebis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCc1ccc(OC(=O)C2=C(C(=O)Oc3ccc(CC)c(CC)c3)C3C=CC2C3(C)C)cc1CC
InChIInChI=1S/C31H36O4/c1-7-19-11-13-23(17-21(19)9-3)34-29(32)27-25-15-16-26(31(25,5)6)28(27)30(33)35-24-14-12-20(8-2)22(10-4)18-24/h11-18,25-26H,7-10H2,1-6H3
InChIKeyVXRQKZZUMAQMON-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 142747956) is bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCc1ccc(OC(=O)C2=C(C(=O)Oc3ccc(CC)c(CC)c3)C3C=CC2C3(C)C)cc1CC.
What is the InChIKey of bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is VXRQKZZUMAQMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-7-19-11-13-23(17-21(19)9-3)34-29(32)27-25-15-16-26(31(25,5)6)28(27)30(33)35-24-14-12-20(8-2)22(10-4)18-24/h11-18,25-26H,7-10H2,1-6H3.
What are the key properties of bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 472.63 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 142747956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).