2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile

C12H23NO2 — CID 103376584

IUPAC2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile
SMILESCCC(C)CC(C#N)(CC)OCCCO
InChIInChI=1S/C12H23NO2/c1-4-11(3)9-12(5-2,10-13)15-8-6-7-14/h11,14H,4-9H2,1-3H3
InChIKeyGDNJOVMKJACEJX-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.49
Rot. Bonds8

About 2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile

2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile (PubChem CID 103376584) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile
PubChem CID103376584
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile
SMILESCCC(C)CC(C#N)(CC)OCCCO
InChIInChI=1S/C12H23NO2/c1-4-11(3)9-12(5-2,10-13)15-8-6-7-14/h11,14H,4-9H2,1-3H3
InChIKeyGDNJOVMKJACEJX-UHFFFAOYSA-N
XLogP2.49
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.49
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)-4-methylhexanenitrile?
The IUPAC name of 2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile (CID 103376584) is 2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile.
What is the SMILES notation for 2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile?
The canonical SMILES for 2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile is CCC(C)CC(C#N)(CC)OCCCO.
What is the InChIKey of 2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile?
The InChIKey is GDNJOVMKJACEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-11(3)9-12(5-2,10-13)15-8-6-7-14/h11,14H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile?
2-ethyl-2-(3-hydroxypropoxy)-4-methylhexanenitrile has a molecular weight of 213.32 g/mol, XLogP of 2.49, 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)-4-methylhexanenitrile is sourced from PubChem (CID 103376584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).