diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate

C16H22O5 — CID 10447155

IUPACdiethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2CC(=O)C(C)=C2C1
InChIInChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)7-6-11-8-13(17)10(3)12(11)9-16/h11H,4-9H2,1-3H3
InChIKeyIJQWMYRTMDGGOM-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.19
Rot. Bonds4

About diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate

diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate (PubChem CID 10447155) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
PubChem CID10447155
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namediethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2CC(=O)C(C)=C2C1
InChIInChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)7-6-11-8-13(17)10(3)12(11)9-16/h11H,4-9H2,1-3H3
InChIKeyIJQWMYRTMDGGOM-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.19
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 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate?
The IUPAC name of diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate (CID 10447155) is diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC2CC(=O)C(C)=C2C1.
What is the InChIKey of diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate?
The InChIKey is IJQWMYRTMDGGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)7-6-11-8-13(17)10(3)12(11)9-16/h11H,4-9H2,1-3H3.
What are the key properties of diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate?
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate is sourced from PubChem (CID 10447155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).