dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile

C16H26N2O6 — CID 160669385

IUPACdimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile
SMILESCOC(=O)CC(CC#N)CC(=O)OC.N#CCC(CCO)CCO
InChIInChI=1S/C9H13NO4.C7H13NO2/c1-13-8(11)5-7(3-4-10)6-9(12)14-2;8-4-1-7(2-5-9)3-6-10/h7H,3,5-6H2,1-2H3;7,9-10H,1-3,5-6H2
InChIKeyRMSPFOGGTBZLND-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.92
Rot. Bonds10

About dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile

dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile (PubChem CID 160669385) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile.

Molecular Properties

Compound Namedimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile
PubChem CID160669385
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Namedimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile
SMILESCOC(=O)CC(CC#N)CC(=O)OC.N#CCC(CCO)CCO
InChIInChI=1S/C9H13NO4.C7H13NO2/c1-13-8(11)5-7(3-4-10)6-9(12)14-2;8-4-1-7(2-5-9)3-6-10/h7H,3,5-6H2,1-2H3;7,9-10H,1-3,5-6H2
InChIKeyRMSPFOGGTBZLND-UHFFFAOYSA-N
XLogP0.92
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile?
The IUPAC name of dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile (CID 160669385) is dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile.
What is the SMILES notation for dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile?
The canonical SMILES for dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile is COC(=O)CC(CC#N)CC(=O)OC.N#CCC(CCO)CCO.
What is the InChIKey of dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile?
The InChIKey is RMSPFOGGTBZLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4.C7H13NO2/c1-13-8(11)5-7(3-4-10)6-9(12)14-2;8-4-1-7(2-5-9)3-6-10/h7H,3,5-6H2,1-2H3;7,9-10H,1-3,5-6H2.
What are the key properties of dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile?
dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile has a molecular weight of 342.39 g/mol, XLogP of 0.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile is sourced from PubChem (CID 160669385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).