2-cyano-3-ethyl-2,3-dimethylbutanedioic acid

C9H13NO4 — CID 57185326

IUPAC2-cyano-3-ethyl-2,3-dimethylbutanedioic acid
SMILESCCC(C)(C(=O)O)C(C)(C#N)C(=O)O
InChIInChI=1S/C9H13NO4/c1-4-8(2,6(11)12)9(3,5-10)7(13)14/h4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyHKELMVKGQLEUIK-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.10
Rot. Bonds4

About 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid

2-cyano-3-ethyl-2,3-dimethylbutanedioic acid (PubChem CID 57185326) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid.

Molecular Properties

Compound Name2-cyano-3-ethyl-2,3-dimethylbutanedioic acid
PubChem CID57185326
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-cyano-3-ethyl-2,3-dimethylbutanedioic acid
SMILESCCC(C)(C(=O)O)C(C)(C#N)C(=O)O
InChIInChI=1S/C9H13NO4/c1-4-8(2,6(11)12)9(3,5-10)7(13)14/h4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyHKELMVKGQLEUIK-UHFFFAOYSA-N
XLogP1.10
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2,3,3-trimethylbutanedioic acid
CID 54557426
2-methyl-2-(trifluoromethyl)butanoic acid;bis(yttrium)
CID 21063652
2-cyano-2-ethyl-3-oxobutanoic acid
CID 18464143
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
acetonitrile;azane;2,2-diethylbutanoic acid
CID 175092493
(2R)-2-cyano-3-fluoro-2-methylpropanoic acid
CID 177369044
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
2,2,6,6-tetramethyl-5-oxooctanenitrile
CID 137482752
2-(iodomethyl)-2-methylbutanoic acid
CID 155784783
4-ethyl-4-methyl-3-oxohexanoic acid
CID 10511393
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid?
The IUPAC name of 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid (CID 57185326) is 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid.
What is the SMILES notation for 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid?
The canonical SMILES for 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid is CCC(C)(C(=O)O)C(C)(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid?
The InChIKey is HKELMVKGQLEUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-8(2,6(11)12)9(3,5-10)7(13)14/h4H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid?
2-cyano-3-ethyl-2,3-dimethylbutanedioic acid has a molecular weight of 199.21 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-ethyl-2,3-dimethylbutanedioic acid is sourced from PubChem (CID 57185326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).