2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile

C11H21NO2 — CID 103376628

IUPAC2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile
SMILESCC(C)CCC(C)(C#N)OCCCO
InChIInChI=1S/C11H21NO2/c1-10(2)5-6-11(3,9-12)14-8-4-7-13/h10,13H,4-8H2,1-3H3
InChIKeyYIQWEGFEJUZSEW-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.10
Rot. Bonds7

About 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile

2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile (PubChem CID 103376628) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile
PubChem CID103376628
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile
SMILESCC(C)CCC(C)(C#N)OCCCO
InChIInChI=1S/C11H21NO2/c1-10(2)5-6-11(3,9-12)14-8-4-7-13/h10,13H,4-8H2,1-3H3
InChIKeyYIQWEGFEJUZSEW-UHFFFAOYSA-N
XLogP2.10
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile?
The IUPAC name of 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile (CID 103376628) is 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile?
The canonical SMILES for 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile is CC(C)CCC(C)(C#N)OCCCO.
What is the InChIKey of 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile?
The InChIKey is YIQWEGFEJUZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-10(2)5-6-11(3,9-12)14-8-4-7-13/h10,13H,4-8H2,1-3H3.
What are the key properties of 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile?
2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile has a molecular weight of 199.29 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2,5-dimethylhexanenitrile is sourced from PubChem (CID 103376628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).