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

C15H20O5 — CID 533804

IUPACdiethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate
SMILESC=C1CC2(C(=O)OCC)CC(=O)CC2(C(=O)OCC)C1
InChIInChI=1S/C15H20O5/c1-4-19-12(17)14-6-10(3)7-15(14,9-11(16)8-14)13(18)20-5-2/h3-9H2,1-2H3
InChIKeyILVOYCNKQRPUBO-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.80
Rot. Bonds4

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

diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate (PubChem CID 533804) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate
PubChem CID533804
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate
SMILESC=C1CC2(C(=O)OCC)CC(=O)CC2(C(=O)OCC)C1
InChIInChI=1S/C15H20O5/c1-4-19-12(17)14-6-10(3)7-15(14,9-11(16)8-14)13(18)20-5-2/h3-9H2,1-2H3
InChIKeyILVOYCNKQRPUBO-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922313
methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922314
methyl (3aS,6aS)-6-methyl-2-oxo-6a-propan-2-yl-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922518
methyl (3aS,6aS)-6a-ethenyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134987763
Bicyclo[3.3.0]octane-3,6-dione, 1-(ethoxycarbonylmethyl)-2-methylene-
CID 591061
Ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 123254198
Ethyl 2-ethyl-4-methylidenecyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate
CID 160024474
(5R)-9,9-dimethyl-8-methylidene-2-oxaspiro[4.4]nonane-1,7-dione
CID 10856355
ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
CID 12966867

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate?
The IUPAC name of diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate (CID 533804) is diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate.
What is the SMILES notation for diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate?
The canonical SMILES for diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate is C=C1CC2(C(=O)OCC)CC(=O)CC2(C(=O)OCC)C1.
What is the InChIKey of diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate?
The InChIKey is ILVOYCNKQRPUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-12(17)14-6-10(3)7-15(14,9-11(16)8-14)13(18)20-5-2/h3-9H2,1-2H3.
What are the key properties of diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate?
diethyl 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-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 2-methylidene-5-oxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate is sourced from PubChem (CID 533804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).