diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate

C15H25NO4 — CID 141477104

IUPACdiethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
SMILESCCOC(=O)C(CCC(C)C)C(C)(C#N)C(=O)OCC
InChIInChI=1S/C15H25NO4/c1-6-19-13(17)12(9-8-11(3)4)15(5,10-16)14(18)20-7-2/h11-12H,6-9H2,1-5H3
InChIKeyBXWFDJAUFKJZOO-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.69
Rot. Bonds8

About diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate

diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate (PubChem CID 141477104) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
PubChem CID141477104
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namediethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
SMILESCCOC(=O)C(CCC(C)C)C(C)(C#N)C(=O)OCC
InChIInChI=1S/C15H25NO4/c1-6-19-13(17)12(9-8-11(3)4)15(5,10-16)14(18)20-7-2/h11-12H,6-9H2,1-5H3
InChIKeyBXWFDJAUFKJZOO-UHFFFAOYSA-N
XLogP2.69
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate?
The IUPAC name of diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate (CID 141477104) is diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate.
What is the SMILES notation for diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate?
The canonical SMILES for diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate is CCOC(=O)C(CCC(C)C)C(C)(C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate?
The InChIKey is BXWFDJAUFKJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-19-13(17)12(9-8-11(3)4)15(5,10-16)14(18)20-7-2/h11-12H,6-9H2,1-5H3.
What are the key properties of diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate?
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate has a molecular weight of 283.37 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate is sourced from PubChem (CID 141477104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).