diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate

C17H24O6 — CID 46896220

IUPACdiethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=C(C)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H24O6/c1-4-21-14(18)13(15(19)22-5-2)12-11(3)17(23-16(12)20)9-7-6-8-10-17/h13H,4-10H2,1-3H3
InChIKeyZJMNTKXFXKASKI-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.31
Rot. Bonds5

About diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate

diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate (PubChem CID 46896220) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate
PubChem CID46896220
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namediethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=C(C)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H24O6/c1-4-21-14(18)13(15(19)22-5-2)12-11(3)17(23-16(12)20)9-7-6-8-10-17/h13H,4-10H2,1-3H3
InChIKeyZJMNTKXFXKASKI-UHFFFAOYSA-N
XLogP2.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.31
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-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate?
The IUPAC name of diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate (CID 46896220) is diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1=C(C)C2(CCCCC2)OC1=O.
What is the InChIKey of diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate?
The InChIKey is ZJMNTKXFXKASKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-4-21-14(18)13(15(19)22-5-2)12-11(3)17(23-16(12)20)9-7-6-8-10-17/h13H,4-10H2,1-3H3.
What are the key properties of diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate?
diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate has a molecular weight of 324.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate is sourced from PubChem (CID 46896220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).