2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile

C11H19NO2 — CID 79413009

IUPAC2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile
SMILESCCCC(C#N)C1(O)CCOC(C)C1
InChIInChI=1S/C11H19NO2/c1-3-4-10(8-12)11(13)5-6-14-9(2)7-11/h9-10,13H,3-7H2,1-2H3
InChIKeyMDLGJTANCQYTNN-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.86
Rot. Bonds3

About 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile

2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile (PubChem CID 79413009) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile.

Molecular Properties

Compound Name2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile
PubChem CID79413009
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile
SMILESCCCC(C#N)C1(O)CCOC(C)C1
InChIInChI=1S/C11H19NO2/c1-3-4-10(8-12)11(13)5-6-14-9(2)7-11/h9-10,13H,3-7H2,1-2H3
InChIKeyMDLGJTANCQYTNN-UHFFFAOYSA-N
XLogP1.86
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile?
The IUPAC name of 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile (CID 79413009) is 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile.
What is the SMILES notation for 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile?
The canonical SMILES for 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile is CCCC(C#N)C1(O)CCOC(C)C1.
What is the InChIKey of 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile?
The InChIKey is MDLGJTANCQYTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-10(8-12)11(13)5-6-14-9(2)7-11/h9-10,13H,3-7H2,1-2H3.
What are the key properties of 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile?
2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile has a molecular weight of 197.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile is sourced from PubChem (CID 79413009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).