2-(3-hydroxypropoxy)-2-methylpentanenitrile

C9H17NO2 — CID 103376585

IUPAC2-(3-hydroxypropoxy)-2-methylpentanenitrile
SMILESCCCC(C)(C#N)OCCCO
InChIInChI=1S/C9H17NO2/c1-3-5-9(2,8-10)12-7-4-6-11/h11H,3-7H2,1-2H3
InChIKeyIIXJPDPLTVBBNS-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.47
Rot. Bonds6

About 2-(3-hydroxypropoxy)-2-methylpentanenitrile

2-(3-hydroxypropoxy)-2-methylpentanenitrile (PubChem CID 103376585) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-methylpentanenitrile
PubChem CID103376585
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(3-hydroxypropoxy)-2-methylpentanenitrile
SMILESCCCC(C)(C#N)OCCCO
InChIInChI=1S/C9H17NO2/c1-3-5-9(2,8-10)12-7-4-6-11/h11H,3-7H2,1-2H3
InChIKeyIIXJPDPLTVBBNS-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
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-methylpentanenitrile?
The IUPAC name of 2-(3-hydroxypropoxy)-2-methylpentanenitrile (CID 103376585) is 2-(3-hydroxypropoxy)-2-methylpentanenitrile.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-methylpentanenitrile?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-methylpentanenitrile is CCCC(C)(C#N)OCCCO.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-methylpentanenitrile?
The InChIKey is IIXJPDPLTVBBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-9(2,8-10)12-7-4-6-11/h11H,3-7H2,1-2H3.
What are the key properties of 2-(3-hydroxypropoxy)-2-methylpentanenitrile?
2-(3-hydroxypropoxy)-2-methylpentanenitrile has a molecular weight of 171.24 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2-methylpentanenitrile is sourced from PubChem (CID 103376585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).