2-ethyl-3-hydroxy-4-methylhexanenitrile

C9H17NO — CID 79137275

IUPAC2-ethyl-3-hydroxy-4-methylhexanenitrile
SMILESCCC(C)C(O)C(C#N)CC
InChIInChI=1S/C9H17NO/c1-4-7(3)9(11)8(5-2)6-10/h7-9,11H,4-5H2,1-3H3
InChIKeyHSUQBLCSWYJUSG-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.94
Rot. Bonds4

About 2-ethyl-3-hydroxy-4-methylhexanenitrile

2-ethyl-3-hydroxy-4-methylhexanenitrile (PubChem CID 79137275) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-4-methylhexanenitrile.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-4-methylhexanenitrile
PubChem CID79137275
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-ethyl-3-hydroxy-4-methylhexanenitrile
SMILESCCC(C)C(O)C(C#N)CC
InChIInChI=1S/C9H17NO/c1-4-7(3)9(11)8(5-2)6-10/h7-9,11H,4-5H2,1-3H3
InChIKeyHSUQBLCSWYJUSG-UHFFFAOYSA-N
XLogP1.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-4-methylhexanenitrile?
The IUPAC name of 2-ethyl-3-hydroxy-4-methylhexanenitrile (CID 79137275) is 2-ethyl-3-hydroxy-4-methylhexanenitrile.
What is the SMILES notation for 2-ethyl-3-hydroxy-4-methylhexanenitrile?
The canonical SMILES for 2-ethyl-3-hydroxy-4-methylhexanenitrile is CCC(C)C(O)C(C#N)CC.
What is the InChIKey of 2-ethyl-3-hydroxy-4-methylhexanenitrile?
The InChIKey is HSUQBLCSWYJUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-7(3)9(11)8(5-2)6-10/h7-9,11H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-3-hydroxy-4-methylhexanenitrile?
2-ethyl-3-hydroxy-4-methylhexanenitrile has a molecular weight of 155.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-4-methylhexanenitrile is sourced from PubChem (CID 79137275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).