diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate

C15H20O5 — CID 10912914

IUPACdiethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2CC(=O)C=C2C1
InChIInChI=1S/C15H20O5/c1-3-19-13(17)15(14(18)20-4-2)6-5-10-7-12(16)8-11(10)9-15/h8,10H,3-7,9H2,1-2H3
InChIKeyWGEDNSIZJGHQSN-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.80
Rot. Bonds4

About diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate

diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate (PubChem CID 10912914) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
PubChem CID10912914
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2CC(=O)C=C2C1
InChIInChI=1S/C15H20O5/c1-3-19-13(17)15(14(18)20-4-2)6-5-10-7-12(16)8-11(10)9-15/h8,10H,3-7,9H2,1-2H3
InChIKeyWGEDNSIZJGHQSN-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.80
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 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate?
The IUPAC name of diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate (CID 10912914) is diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate.
What is the SMILES notation for diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate?
The canonical SMILES for diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC2CC(=O)C=C2C1.
What is the InChIKey of diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate?
The InChIKey is WGEDNSIZJGHQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-19-13(17)15(14(18)20-4-2)6-5-10-7-12(16)8-11(10)9-15/h8,10H,3-7,9H2,1-2H3.
What are the key properties of diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate?
diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate is sourced from PubChem (CID 10912914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).