3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile

C10H15NO3 — CID 103715885

IUPAC3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile
SMILESCC(O)(CC=O)C1(C#N)CCCOC1
InChIInChI=1S/C10H15NO3/c1-9(13,4-5-12)10(7-11)3-2-6-14-8-10/h5,13H,2-4,6,8H2,1H3
InChIKeyXJJOEZLIXXSZBF-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.65
Rot. Bonds3

About 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile

3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile (PubChem CID 103715885) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile
PubChem CID103715885
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile
SMILESCC(O)(CC=O)C1(C#N)CCCOC1
InChIInChI=1S/C10H15NO3/c1-9(13,4-5-12)10(7-11)3-2-6-14-8-10/h5,13H,2-4,6,8H2,1H3
InChIKeyXJJOEZLIXXSZBF-UHFFFAOYSA-N
XLogP0.65
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile?
The IUPAC name of 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile (CID 103715885) is 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile?
The canonical SMILES for 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile is CC(O)(CC=O)C1(C#N)CCCOC1.
What is the InChIKey of 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile?
The InChIKey is XJJOEZLIXXSZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-9(13,4-5-12)10(7-11)3-2-6-14-8-10/h5,13H,2-4,6,8H2,1H3.
What are the key properties of 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile?
3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile has a molecular weight of 197.23 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile is sourced from PubChem (CID 103715885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).