diethyl 4-acetyl-2,6-dicyanoheptanedioate

C15H20N2O5 — CID 134899758

IUPACdiethyl 4-acetyl-2,6-dicyanoheptanedioate
SMILESCCOC(=O)C(C#N)CC(CC(C#N)C(=O)OCC)C(C)=O
InChIInChI=1S/C15H20N2O5/c1-4-21-14(19)12(8-16)6-11(10(3)18)7-13(9-17)15(20)22-5-2/h11-13H,4-7H2,1-3H3
InChIKeyUEXBOKIEXJMCTE-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.38
Rot. Bonds9

About diethyl 4-acetyl-2,6-dicyanoheptanedioate

diethyl 4-acetyl-2,6-dicyanoheptanedioate (PubChem CID 134899758) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is diethyl 4-acetyl-2,6-dicyanoheptanedioate.

Molecular Properties

Compound Namediethyl 4-acetyl-2,6-dicyanoheptanedioate
PubChem CID134899758
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namediethyl 4-acetyl-2,6-dicyanoheptanedioate
SMILESCCOC(=O)C(C#N)CC(CC(C#N)C(=O)OCC)C(C)=O
InChIInChI=1S/C15H20N2O5/c1-4-21-14(19)12(8-16)6-11(10(3)18)7-13(9-17)15(20)22-5-2/h11-13H,4-7H2,1-3H3
InChIKeyUEXBOKIEXJMCTE-UHFFFAOYSA-N
XLogP1.38
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-acetyl-2,6-dicyanoheptanedioate?
The IUPAC name of diethyl 4-acetyl-2,6-dicyanoheptanedioate (CID 134899758) is diethyl 4-acetyl-2,6-dicyanoheptanedioate.
What is the SMILES notation for diethyl 4-acetyl-2,6-dicyanoheptanedioate?
The canonical SMILES for diethyl 4-acetyl-2,6-dicyanoheptanedioate is CCOC(=O)C(C#N)CC(CC(C#N)C(=O)OCC)C(C)=O.
What is the InChIKey of diethyl 4-acetyl-2,6-dicyanoheptanedioate?
The InChIKey is UEXBOKIEXJMCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-4-21-14(19)12(8-16)6-11(10(3)18)7-13(9-17)15(20)22-5-2/h11-13H,4-7H2,1-3H3.
What are the key properties of diethyl 4-acetyl-2,6-dicyanoheptanedioate?
diethyl 4-acetyl-2,6-dicyanoheptanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-acetyl-2,6-dicyanoheptanedioate is sourced from PubChem (CID 134899758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).