diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate

C20H30O4 — CID 101355860

IUPACdiethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C)C(CC)=C(CC)CC2C1
InChIInChI=1S/C20H30O4/c1-6-14-10-15-11-20(18(21)23-8-3,19(22)24-9-4)12-17(15)13(5)16(14)7-2/h15H,6-12H2,1-5H3
InChIKeyJANKAXVISDBBEF-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.35
Rot. Bonds6

About diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate

diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate (PubChem CID 101355860) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate
PubChem CID101355860
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namediethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C)C(CC)=C(CC)CC2C1
InChIInChI=1S/C20H30O4/c1-6-14-10-15-11-20(18(21)23-8-3,19(22)24-9-4)12-17(15)13(5)16(14)7-2/h15H,6-12H2,1-5H3
InChIKeyJANKAXVISDBBEF-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
Diethyl 3-propan-2-ylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 101905200
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
dimethyl 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-indene-2,2-dicarboxylate
CID 11667236
diethyl (3aR)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11808093

Frequently Asked Questions

What is the IUPAC name of diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate (CID 101355860) is diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C)C(CC)=C(CC)CC2C1.
What is the InChIKey of diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is JANKAXVISDBBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-14-10-15-11-20(18(21)23-8-3,19(22)24-9-4)12-17(15)13(5)16(14)7-2/h15H,6-12H2,1-5H3.
What are the key properties of diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate?
diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,6-diethyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 101355860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).