2-(3-hydroxypropoxy)-2-methylheptanenitrile

C11H21NO2 — CID 103376606

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

About 2-(3-hydroxypropoxy)-2-methylheptanenitrile

2-(3-hydroxypropoxy)-2-methylheptanenitrile (PubChem CID 103376606) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-methylheptanenitrile.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-methylheptanenitrile
PubChem CID103376606
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-(3-hydroxypropoxy)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)OCCCO
InChIInChI=1S/C11H21NO2/c1-3-4-5-7-11(2,10-12)14-9-6-8-13/h13H,3-9H2,1-2H3
InChIKeyQIZLHISFXZYQFI-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-(3-hydroxypropoxy)-2-methylheptanenitrile?
The IUPAC name of 2-(3-hydroxypropoxy)-2-methylheptanenitrile (CID 103376606) is 2-(3-hydroxypropoxy)-2-methylheptanenitrile.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-methylheptanenitrile?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-methylheptanenitrile is CCCCCC(C)(C#N)OCCCO.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-methylheptanenitrile?
The InChIKey is QIZLHISFXZYQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-4-5-7-11(2,10-12)14-9-6-8-13/h13H,3-9H2,1-2H3.
What are the key properties of 2-(3-hydroxypropoxy)-2-methylheptanenitrile?
2-(3-hydroxypropoxy)-2-methylheptanenitrile 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-(3-hydroxypropoxy)-2-methylheptanenitrile is sourced from PubChem (CID 103376606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).