diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate

C14H18O6 — CID 12914184

IUPACdiethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2CC(=O)CC12
InChIInChI=1S/C14H18O6/c1-3-19-13(17)10-8-5-7(15)6-9(8)11(12(10)16)14(18)20-4-2/h8-11H,3-6H2,1-2H3
InChIKeyNLIHRRNEAZWYNS-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.52
Rot. Bonds4

About diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate

diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate (PubChem CID 12914184) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
PubChem CID12914184
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namediethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2CC(=O)CC12
InChIInChI=1S/C14H18O6/c1-3-19-13(17)10-8-5-7(15)6-9(8)11(12(10)16)14(18)20-4-2/h8-11H,3-6H2,1-2H3
InChIKeyNLIHRRNEAZWYNS-UHFFFAOYSA-N
XLogP0.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-oxo-octahydropentalene-1-carboxylate
CID 13697881
1,3,4,6-Pentalenetetracarboxylic acid, octahydro-2,5-dioxo-, tetramethyl ester
CID 283933
1,3-Cyclopentanedicarboxylic acid, 2-methyl-4,5-dioxo-, 1,3-diethyl ester
CID 90873
1,3-Cyclopentanedicarboxylic acid, 1,2-dimethyl-4,5-dioxo-, 1,3-diethyl ester
CID 175232
Dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
CID 13718204
2,2-Diethyl 5-oxo-octahydropentalene-2,2-dicarboxylate
CID 15647195
Tetramethyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 356035
Tetratert-butyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate
CID 366339
Tetratert-butyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 366341
Tetramethyl 3a-methyl-2,5-dioxooctahydro-1,3,4,6-pentalenetetracarboxylate
CID 366344
Tetramethyl 3a-methyl-2,5-dioxo-6a-propyloctahydro-1,3,4,6-pentalenetetracarboxylate
CID 366346
1H,4H-3a,6a-Propanopentalene-1,3,4,6-tetracarboxylic acid, tetrahydro-7-methyl-2,5-dioxo-, tetramethyl ester
CID 366352

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The IUPAC name of diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate (CID 12914184) is diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate is CCOC(=O)C1C(=O)C(C(=O)OCC)C2CC(=O)CC12.
What is the InChIKey of diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The InChIKey is NLIHRRNEAZWYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-19-13(17)10-8-5-7(15)6-9(8)11(12(10)16)14(18)20-4-2/h8-11H,3-6H2,1-2H3.
What are the key properties of diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate is sourced from PubChem (CID 12914184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).