diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C16H22O5 — CID 11087683

IUPACdiethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(CC)C(=O)CC2C1
InChIInChI=1S/C16H22O5/c1-4-11-12-9-16(14(18)20-5-2,15(19)21-6-3)8-10(12)7-13(11)17/h10H,4-9H2,1-3H3
InChIKeyKRXHPLIGRGUCNV-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.19
Rot. Bonds5

About diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11087683) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11087683
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namediethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(CC)C(=O)CC2C1
InChIInChI=1S/C16H22O5/c1-4-11-12-9-16(14(18)20-5-2,15(19)21-6-3)8-10(12)7-13(11)17/h10H,4-9H2,1-3H3
InChIKeyKRXHPLIGRGUCNV-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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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Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
Tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate
CID 11113849
ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11142280
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 11381390

Frequently Asked Questions

What is the IUPAC name of diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 11087683) is diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(CC)C(=O)CC2C1.
What is the InChIKey of diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is KRXHPLIGRGUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-11-12-9-16(14(18)20-5-2,15(19)21-6-3)8-10(12)7-13(11)17/h10H,4-9H2,1-3H3.
What are the key properties of diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-ethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11087683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).