diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate

C17H20O4 — CID 24991930

IUPACdiethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)c2ccccc21
InChIInChI=1S/C17H20O4/c1-4-12-11-17(15(18)20-5-2,16(19)21-6-3)14-10-8-7-9-13(12)14/h4,7-10,12H,1,5-6,11H2,2-3H3
InChIKeyQFCATDVMAOYFHT-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.72
Rot. Bonds5

About diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate

diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate (PubChem CID 24991930) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate
PubChem CID24991930
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namediethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)c2ccccc21
InChIInChI=1S/C17H20O4/c1-4-12-11-17(15(18)20-5-2,16(19)21-6-3)14-10-8-7-9-13(12)14/h4,7-10,12H,1,5-6,11H2,2-3H3
InChIKeyQFCATDVMAOYFHT-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate (CID 24991930) is diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)c2ccccc21.
What is the InChIKey of diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate?
The InChIKey is QFCATDVMAOYFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-12-11-17(15(18)20-5-2,16(19)21-6-3)14-10-8-7-9-13(12)14/h4,7-10,12H,1,5-6,11H2,2-3H3.
What are the key properties of diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate?
diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-ethenyl-2,3-dihydroindene-1,1-dicarboxylate is sourced from PubChem (CID 24991930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).