2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile

C13H23NO2 — CID 79413123

IUPAC2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile
SMILESCCCC(C#N)C1(O)CCOC(C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-4-5-11(9-14)13(15)6-7-16-12(8-13)10(2)3/h10-12,15H,4-8H2,1-3H3
InChIKeyRJNGEJLFZFMICY-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.49
Rot. Bonds4

About 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile

2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile (PubChem CID 79413123) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile.

Molecular Properties

Compound Name2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile
PubChem CID79413123
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile
SMILESCCCC(C#N)C1(O)CCOC(C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-4-5-11(9-14)13(15)6-7-16-12(8-13)10(2)3/h10-12,15H,4-8H2,1-3H3
InChIKeyRJNGEJLFZFMICY-UHFFFAOYSA-N
XLogP2.49
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile?
The IUPAC name of 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile (CID 79413123) is 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile.
What is the SMILES notation for 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile?
The canonical SMILES for 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile is CCCC(C#N)C1(O)CCOC(C(C)C)C1.
What is the InChIKey of 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile?
The InChIKey is RJNGEJLFZFMICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-5-11(9-14)13(15)6-7-16-12(8-13)10(2)3/h10-12,15H,4-8H2,1-3H3.
What are the key properties of 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile?
2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile has a molecular weight of 225.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-propan-2-yloxan-4-yl)pentanenitrile is sourced from PubChem (CID 79413123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).