2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile

C9H17NO2 — CID 106457587

IUPAC2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile
SMILESCC(C)COCCC(C#N)CO
InChIInChI=1S/C9H17NO2/c1-8(2)7-12-4-3-9(5-10)6-11/h8-9,11H,3-4,6-7H2,1-2H3
InChIKeyOSZOBUODTLWZIT-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.18
Rot. Bonds6

About 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile

2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile (PubChem CID 106457587) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile
PubChem CID106457587
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile
SMILESCC(C)COCCC(C#N)CO
InChIInChI=1S/C9H17NO2/c1-8(2)7-12-4-3-9(5-10)6-11/h8-9,11H,3-4,6-7H2,1-2H3
InChIKeyOSZOBUODTLWZIT-UHFFFAOYSA-N
XLogP1.18
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.18
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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Related Compounds

3-methyl-2-[2-(2-methylpropoxy)ethyl]butan-1-ol
CID 106459451
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428225
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
CID 106448768
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
2-[2-(2-methylpropoxy)ethylsulfanyl]ethanol
CID 106454957
2-(propoxymethyl)pentanenitrile
CID 139796145
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
ethanol;2-methyl-1-(2-methylpropoxy)propane
CID 23506368
2-fluoro-10-(2-methylpropoxy)decan-1-ol
CID 139609462
3-(2-hydroxyethyl)-5-(2-methylpropoxy)pentan-2-one
CID 106454401

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile?
The IUPAC name of 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile (CID 106457587) is 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile?
The canonical SMILES for 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile is CC(C)COCCC(C#N)CO.
What is the InChIKey of 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile?
The InChIKey is OSZOBUODTLWZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)7-12-4-3-9(5-10)6-11/h8-9,11H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile?
2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile has a molecular weight of 171.24 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile is sourced from PubChem (CID 106457587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).