diethyl 3-oxaldehydoylpentanedioate

C11H16O6 — CID 12902392

IUPACdiethyl 3-oxaldehydoylpentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)C(=O)C=O
InChIInChI=1S/C11H16O6/c1-3-16-10(14)5-8(9(13)7-12)6-11(15)17-4-2/h7-8H,3-6H2,1-2H3
InChIKeyXNLGGGXVWWTUNK-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.28
Rot. Bonds8

About diethyl 3-oxaldehydoylpentanedioate

diethyl 3-oxaldehydoylpentanedioate (PubChem CID 12902392) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is diethyl 3-oxaldehydoylpentanedioate.

Molecular Properties

Compound Namediethyl 3-oxaldehydoylpentanedioate
PubChem CID12902392
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namediethyl 3-oxaldehydoylpentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)C(=O)C=O
InChIInChI=1S/C11H16O6/c1-3-16-10(14)5-8(9(13)7-12)6-11(15)17-4-2/h7-8H,3-6H2,1-2H3
InChIKeyXNLGGGXVWWTUNK-UHFFFAOYSA-N
XLogP0.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethyl-4,5-dioxopentanoate
CID 166091385
ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 164735216
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
3-ethyl-2-oxopentanal
CID 54305877
ethyl (3R)-3-methylpentanoate
CID 7567160
diethyl 3-butanoylpentanedioate
CID 176850619
diethyl 2-propylbutanedioate;N-ethylethanamine
CID 174714247
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
diethyl 3-(2-methoxyacetyl)pentanedioate
CID 141391818
ethyl 4-formyl-3-propan-2-ylpent-4-enoate
CID 151463470
diethyl 3-(1-oxobutan-2-yl)pentanedioate
CID 11172937
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036

Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxaldehydoylpentanedioate?
The IUPAC name of diethyl 3-oxaldehydoylpentanedioate (CID 12902392) is diethyl 3-oxaldehydoylpentanedioate.
What is the SMILES notation for diethyl 3-oxaldehydoylpentanedioate?
The canonical SMILES for diethyl 3-oxaldehydoylpentanedioate is CCOC(=O)CC(CC(=O)OCC)C(=O)C=O.
What is the InChIKey of diethyl 3-oxaldehydoylpentanedioate?
The InChIKey is XNLGGGXVWWTUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-16-10(14)5-8(9(13)7-12)6-11(15)17-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of diethyl 3-oxaldehydoylpentanedioate?
diethyl 3-oxaldehydoylpentanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxaldehydoylpentanedioate is sourced from PubChem (CID 12902392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).