diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate

C15H20O5 — CID 15500805

IUPACdiethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(=O)CC2(C)C1
InChIInChI=1S/C15H20O5/c1-4-19-12(17)15(13(18)20-5-2)7-10-6-11(16)8-14(10,3)9-15/h6H,4-5,7-9H2,1-3H3
InChIKeyBLHYYWWPXQLHRB-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.80
Rot. Bonds4

About diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate

diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate (PubChem CID 15500805) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate
PubChem CID15500805
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(=O)CC2(C)C1
InChIInChI=1S/C15H20O5/c1-4-19-12(17)15(13(18)20-5-2)7-10-6-11(16)8-14(10,3)9-15/h6H,4-5,7-9H2,1-3H3
InChIKeyBLHYYWWPXQLHRB-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.80
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
Dimethyl 5-oxo-1,4-dihydropentalene-2,2-dicarboxylate
CID 5242009
Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylic acid diethyl ester
CID 10912914
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 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 8-methyl-7-oxo-5-propan-2-yl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 11415949
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505

Frequently Asked Questions

What is the IUPAC name of diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate (CID 15500805) is diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC(=O)CC2(C)C1.
What is the InChIKey of diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate?
The InChIKey is BLHYYWWPXQLHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-12(17)15(13(18)20-5-2)7-10-6-11(16)8-14(10,3)9-15/h6H,4-5,7-9H2,1-3H3.
What are the key properties of diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate?
diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 15500805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).