2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile

C11H21NO3 — CID 103376475

IUPAC2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile
SMILESCOC(C)(C)CC(C)(C#N)OCCCO
InChIInChI=1S/C11H21NO3/c1-10(2,14-4)8-11(3,9-12)15-7-5-6-13/h13H,5-8H2,1-4H3
InChIKeyXVONLQPWFRJCAE-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.48
Rot. Bonds7

About 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile

2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile (PubChem CID 103376475) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile
PubChem CID103376475
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile
SMILESCOC(C)(C)CC(C)(C#N)OCCCO
InChIInChI=1S/C11H21NO3/c1-10(2,14-4)8-11(3,9-12)15-7-5-6-13/h13H,5-8H2,1-4H3
InChIKeyXVONLQPWFRJCAE-UHFFFAOYSA-N
XLogP1.48
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-methoxy-2,4-dimethylpentanenitrile?
The IUPAC name of 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile (CID 103376475) is 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile.
What is the SMILES notation for 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile?
The canonical SMILES for 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile is COC(C)(C)CC(C)(C#N)OCCCO.
What is the InChIKey of 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile?
The InChIKey is XVONLQPWFRJCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-10(2,14-4)8-11(3,9-12)15-7-5-6-13/h13H,5-8H2,1-4H3.
What are the key properties of 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile?
2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile has a molecular weight of 215.29 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-4-methoxy-2,4-dimethylpentanenitrile is sourced from PubChem (CID 103376475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).