3-ethyl-3-hydroxy-4-methylhexanenitrile

C9H17NO — CID 139781293

IUPAC3-ethyl-3-hydroxy-4-methylhexanenitrile
SMILESCCC(C)C(O)(CC)CC#N
InChIInChI=1S/C9H17NO/c1-4-8(3)9(11,5-2)6-7-10/h8,11H,4-6H2,1-3H3
InChIKeyMOKXNVOKRGNSTG-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.09
Rot. Bonds4

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

3-ethyl-3-hydroxy-4-methylhexanenitrile (PubChem CID 139781293) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-4-methylhexanenitrile.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-4-methylhexanenitrile
PubChem CID139781293
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-ethyl-3-hydroxy-4-methylhexanenitrile
SMILESCCC(C)C(O)(CC)CC#N
InChIInChI=1S/C9H17NO/c1-4-8(3)9(11,5-2)6-7-10/h8,11H,4-6H2,1-3H3
InChIKeyMOKXNVOKRGNSTG-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-4-methylhexanenitrile?
The IUPAC name of 3-ethyl-3-hydroxy-4-methylhexanenitrile (CID 139781293) is 3-ethyl-3-hydroxy-4-methylhexanenitrile.
What is the SMILES notation for 3-ethyl-3-hydroxy-4-methylhexanenitrile?
The canonical SMILES for 3-ethyl-3-hydroxy-4-methylhexanenitrile is CCC(C)C(O)(CC)CC#N.
What is the InChIKey of 3-ethyl-3-hydroxy-4-methylhexanenitrile?
The InChIKey is MOKXNVOKRGNSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-8(3)9(11,5-2)6-7-10/h8,11H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-3-hydroxy-4-methylhexanenitrile?
3-ethyl-3-hydroxy-4-methylhexanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-4-methylhexanenitrile is sourced from PubChem (CID 139781293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).