3-butan-2-yloxy-3-cyano-2-methylpropanoic acid

C9H15NO3 — CID 23629620

IUPAC3-butan-2-yloxy-3-cyano-2-methylpropanoic acid
SMILESCCC(C)OC(C#N)C(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-6(2)13-8(5-10)7(3)9(11)12/h6-8H,4H2,1-3H3,(H,11,12)
InChIKeyGTWNWJXXNCQJSX-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.41
Rot. Bonds5

About 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid

3-butan-2-yloxy-3-cyano-2-methylpropanoic acid (PubChem CID 23629620) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-3-cyano-2-methylpropanoic acid
PubChem CID23629620
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-butan-2-yloxy-3-cyano-2-methylpropanoic acid
SMILESCCC(C)OC(C#N)C(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-6(2)13-8(5-10)7(3)9(11)12/h6-8H,4H2,1-3H3,(H,11,12)
InChIKeyGTWNWJXXNCQJSX-UHFFFAOYSA-N
XLogP1.41
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-di(butan-2-yloxy)butanedioic acid
CID 87883512
(2R)-2-(1-cyanopropoxy)propanoic acid
CID 104875341
butan-2-yl 2,2-dicyanoacetate
CID 88779667
butane;2-cyanopropanoic acid
CID 87498788
2-butan-2-yloxybutane;ethanol
CID 88614162
2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174496086
(2S)-2-butan-2-yloxy-4-methylpentan-3-one
CID 176614687
azane;2-butan-2-yloxybutane
CID 87187028
butan-2-yl 2-cyano-2-nitrosoacetate
CID 56623635
3-butan-2-yloxy-2-ethoxypropanoic acid
CID 63074689
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
CID 21454696

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid?
The IUPAC name of 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid (CID 23629620) is 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid is CCC(C)OC(C#N)C(C)C(=O)O.
What is the InChIKey of 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid?
The InChIKey is GTWNWJXXNCQJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6(2)13-8(5-10)7(3)9(11)12/h6-8H,4H2,1-3H3,(H,11,12).
What are the key properties of 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid?
3-butan-2-yloxy-3-cyano-2-methylpropanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-3-cyano-2-methylpropanoic acid is sourced from PubChem (CID 23629620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).