3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile

C12H19NO2 — CID 65155423

IUPAC3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)C(=O)CCC1CCCO1
InChIInChI=1S/C12H19NO2/c1-9(2)11(8-13)12(14)6-5-10-4-3-7-15-10/h9-11H,3-7H2,1-2H3
InChIKeyJHEBGWFYGIFYSP-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.31
Rot. Bonds5

About 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile

3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile (PubChem CID 65155423) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile
PubChem CID65155423
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)C(=O)CCC1CCCO1
InChIInChI=1S/C12H19NO2/c1-9(2)11(8-13)12(14)6-5-10-4-3-7-15-10/h9-11H,3-7H2,1-2H3
InChIKeyJHEBGWFYGIFYSP-UHFFFAOYSA-N
XLogP2.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile (CID 65155423) is 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile is CC(C)C(C#N)C(=O)CCC1CCCO1.
What is the InChIKey of 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile?
The InChIKey is JHEBGWFYGIFYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(2)11(8-13)12(14)6-5-10-4-3-7-15-10/h9-11H,3-7H2,1-2H3.
What are the key properties of 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile?
3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile has a molecular weight of 209.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(oxolan-2-yl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 65155423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).