diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate

C19H33NO4 — CID 142754920

IUPACdiethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate
SMILESCCCC(C#N)(CCC(C)C)CC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H33NO4/c1-6-10-19(14-20,11-9-15(4)5)13-16(18(22)24-8-3)12-17(21)23-7-2/h15-16H,6-13H2,1-5H3
InChIKeyKNJGRZIVWWUKAF-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.26
Rot. Bonds12

About diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate

diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate (PubChem CID 142754920) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate
PubChem CID142754920
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Namediethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate
SMILESCCCC(C#N)(CCC(C)C)CC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H33NO4/c1-6-10-19(14-20,11-9-15(4)5)13-16(18(22)24-8-3)12-17(21)23-7-2/h15-16H,6-13H2,1-5H3
InChIKeyKNJGRZIVWWUKAF-UHFFFAOYSA-N
XLogP4.26
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate?
The IUPAC name of diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate (CID 142754920) is diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate.
What is the SMILES notation for diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate?
The canonical SMILES for diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate is CCCC(C#N)(CCC(C)C)CC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate?
The InChIKey is KNJGRZIVWWUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-6-10-19(14-20,11-9-15(4)5)13-16(18(22)24-8-3)12-17(21)23-7-2/h15-16H,6-13H2,1-5H3.
What are the key properties of diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate?
diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate has a molecular weight of 339.48 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate is sourced from PubChem (CID 142754920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).