2-ethyl-2-(3-hydroxypropoxy)hexanenitrile

C11H21NO2 — CID 103376665

IUPAC2-ethyl-2-(3-hydroxypropoxy)hexanenitrile
SMILESCCCCC(C#N)(CC)OCCCO
InChIInChI=1S/C11H21NO2/c1-3-5-7-11(4-2,10-12)14-9-6-8-13/h13H,3-9H2,1-2H3
InChIKeyFCYQFPWCJUJPSQ-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.25
Rot. Bonds8

About 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile

2-ethyl-2-(3-hydroxypropoxy)hexanenitrile (PubChem CID 103376665) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(3-hydroxypropoxy)hexanenitrile
PubChem CID103376665
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-ethyl-2-(3-hydroxypropoxy)hexanenitrile
SMILESCCCCC(C#N)(CC)OCCCO
InChIInChI=1S/C11H21NO2/c1-3-5-7-11(4-2,10-12)14-9-6-8-13/h13H,3-9H2,1-2H3
InChIKeyFCYQFPWCJUJPSQ-UHFFFAOYSA-N
XLogP2.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.25
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-ethyl-2-(3-hydroxypropoxy)hexanenitrile?
The IUPAC name of 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile (CID 103376665) is 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile.
What is the SMILES notation for 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile?
The canonical SMILES for 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile is CCCCC(C#N)(CC)OCCCO.
What is the InChIKey of 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile?
The InChIKey is FCYQFPWCJUJPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-5-7-11(4-2,10-12)14-9-6-8-13/h13H,3-9H2,1-2H3.
What are the key properties of 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile?
2-ethyl-2-(3-hydroxypropoxy)hexanenitrile has a molecular weight of 199.29 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-hydroxypropoxy)hexanenitrile is sourced from PubChem (CID 103376665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).