diethyl 4-cyanoheptanedioate

C12H19NO4 — CID 14911872

IUPACdiethyl 4-cyanoheptanedioate
SMILESCCOC(=O)CCC(C#N)CCC(=O)OCC
InChIInChI=1S/C12H19NO4/c1-3-16-11(14)7-5-10(9-13)6-8-12(15)17-4-2/h10H,3-8H2,1-2H3
InChIKeyLZGTYNVSEHWJSX-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.81
Rot. Bonds8

About diethyl 4-cyanoheptanedioate

diethyl 4-cyanoheptanedioate (PubChem CID 14911872) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is diethyl 4-cyanoheptanedioate.

Molecular Properties

Compound Namediethyl 4-cyanoheptanedioate
PubChem CID14911872
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namediethyl 4-cyanoheptanedioate
SMILESCCOC(=O)CCC(C#N)CCC(=O)OCC
InChIInChI=1S/C12H19NO4/c1-3-16-11(14)7-5-10(9-13)6-8-12(15)17-4-2/h10H,3-8H2,1-2H3
InChIKeyLZGTYNVSEHWJSX-UHFFFAOYSA-N
XLogP1.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 51381364
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methyl 4-cyanohexanoate
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chloro 4-cyanohexanoate
CID 174347302
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ethyl 13-cyanotridecanoate
CID 66560763
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Frequently Asked Questions

What is the IUPAC name of diethyl 4-cyanoheptanedioate?
The IUPAC name of diethyl 4-cyanoheptanedioate (CID 14911872) is diethyl 4-cyanoheptanedioate.
What is the SMILES notation for diethyl 4-cyanoheptanedioate?
The canonical SMILES for diethyl 4-cyanoheptanedioate is CCOC(=O)CCC(C#N)CCC(=O)OCC.
What is the InChIKey of diethyl 4-cyanoheptanedioate?
The InChIKey is LZGTYNVSEHWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-16-11(14)7-5-10(9-13)6-8-12(15)17-4-2/h10H,3-8H2,1-2H3.
What are the key properties of diethyl 4-cyanoheptanedioate?
diethyl 4-cyanoheptanedioate has a molecular weight of 241.29 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-cyanoheptanedioate is sourced from PubChem (CID 14911872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).