diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate

C17H20O5 — CID 10494715

IUPACdiethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccc(C(C)=O)cc2C1
InChIInChI=1S/C17H20O5/c1-4-21-15(19)17(16(20)22-5-2)9-13-7-6-12(11(3)18)8-14(13)10-17/h6-8H,4-5,9-10H2,1-3H3
InChIKeyQJVTYLADDUSXJI-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.10
Rot. Bonds5

About diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate

diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 10494715) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID10494715
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namediethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccc(C(C)=O)cc2C1
InChIInChI=1S/C17H20O5/c1-4-21-15(19)17(16(20)22-5-2)9-13-7-6-12(11(3)18)8-14(13)10-17/h6-8H,4-5,9-10H2,1-3H3
InChIKeyQJVTYLADDUSXJI-UHFFFAOYSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate (CID 10494715) is diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccc(C(C)=O)cc2C1.
What is the InChIKey of diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is QJVTYLADDUSXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-21-15(19)17(16(20)22-5-2)9-13-7-6-12(11(3)18)8-14(13)10-17/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate?
diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-acetyl-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 10494715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).