dimethyl 5-cyanononanedioate

C12H19NO4 — CID 134849649

IUPACdimethyl 5-cyanononanedioate
SMILESCOC(=O)CCCC(C#N)CCCC(=O)OC
InChIInChI=1S/C12H19NO4/c1-16-11(14)7-3-5-10(9-13)6-4-8-12(15)17-2/h10H,3-8H2,1-2H3
InChIKeyKDAMYWZRWJKXDL-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.81
Rot. Bonds8

About dimethyl 5-cyanononanedioate

dimethyl 5-cyanononanedioate (PubChem CID 134849649) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is dimethyl 5-cyanononanedioate.

Molecular Properties

Compound Namedimethyl 5-cyanononanedioate
PubChem CID134849649
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namedimethyl 5-cyanononanedioate
SMILESCOC(=O)CCCC(C#N)CCCC(=O)OC
InChIInChI=1S/C12H19NO4/c1-16-11(14)7-3-5-10(9-13)6-4-8-12(15)17-2/h10H,3-8H2,1-2H3
InChIKeyKDAMYWZRWJKXDL-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-cyanononanedioate?
The IUPAC name of dimethyl 5-cyanononanedioate (CID 134849649) is dimethyl 5-cyanononanedioate.
What is the SMILES notation for dimethyl 5-cyanononanedioate?
The canonical SMILES for dimethyl 5-cyanononanedioate is COC(=O)CCCC(C#N)CCCC(=O)OC.
What is the InChIKey of dimethyl 5-cyanononanedioate?
The InChIKey is KDAMYWZRWJKXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-16-11(14)7-3-5-10(9-13)6-4-8-12(15)17-2/h10H,3-8H2,1-2H3.
What are the key properties of dimethyl 5-cyanononanedioate?
dimethyl 5-cyanononanedioate 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 dimethyl 5-cyanononanedioate is sourced from PubChem (CID 134849649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).