diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate

C16H18O5 — CID 134983670

IUPACdiethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(O)c2ccc(C)cc21
InChIInChI=1S/C16H18O5/c1-4-20-15(18)12-11-8-9(3)6-7-10(11)14(17)13(12)16(19)21-5-2/h6-8,14,17H,4-5H2,1-3H3
InChIKeyUTAGTKAGLLOBBI-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.92
Rot. Bonds4

About diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate

diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate (PubChem CID 134983670) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate
PubChem CID134983670
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namediethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(O)c2ccc(C)cc21
InChIInChI=1S/C16H18O5/c1-4-20-15(18)12-11-8-9(3)6-7-10(11)14(17)13(12)16(19)21-5-2/h6-8,14,17H,4-5H2,1-3H3
InChIKeyUTAGTKAGLLOBBI-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate?
The IUPAC name of diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate (CID 134983670) is diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(O)c2ccc(C)cc21.
What is the InChIKey of diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate?
The InChIKey is UTAGTKAGLLOBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-20-15(18)12-11-8-9(3)6-7-10(11)14(17)13(12)16(19)21-5-2/h6-8,14,17H,4-5H2,1-3H3.
What are the key properties of diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate?
diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate is sourced from PubChem (CID 134983670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).