diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate

C14H20O6 — CID 2836711

IUPACdiethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate
SMILESCCOC(=O)C1C(=O)OC2(CCCC2)C1C(=O)OCC
InChIInChI=1S/C14H20O6/c1-3-18-11(15)9-10(13(17)19-4-2)14(20-12(9)16)7-5-6-8-14/h9-10H,3-8H2,1-2H3
InChIKeyAYZLVVNNSNFGQM-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.21
Rot. Bonds4

About diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate

diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate (PubChem CID 2836711) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate
PubChem CID2836711
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namediethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate
SMILESCCOC(=O)C1C(=O)OC2(CCCC2)C1C(=O)OCC
InChIInChI=1S/C14H20O6/c1-3-18-11(15)9-10(13(17)19-4-2)14(20-12(9)16)7-5-6-8-14/h9-10H,3-8H2,1-2H3
InChIKeyAYZLVVNNSNFGQM-UHFFFAOYSA-N
XLogP1.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate?
The IUPAC name of diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate (CID 2836711) is diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate is CCOC(=O)C1C(=O)OC2(CCCC2)C1C(=O)OCC.
What is the InChIKey of diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate?
The InChIKey is AYZLVVNNSNFGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-18-11(15)9-10(13(17)19-4-2)14(20-12(9)16)7-5-6-8-14/h9-10H,3-8H2,1-2H3.
What are the key properties of diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate?
diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate is sourced from PubChem (CID 2836711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).