2-methoxy-2,5-dimethylhexanenitrile

C9H17NO — CID 66071323

IUPAC2-methoxy-2,5-dimethylhexanenitrile
SMILESCOC(C)(C#N)CCC(C)C
InChIInChI=1S/C9H17NO/c1-8(2)5-6-9(3,7-10)11-4/h8H,5-6H2,1-4H3
InChIKeyLJEWSLIMSSMSTC-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.35
Rot. Bonds4

About 2-methoxy-2,5-dimethylhexanenitrile

2-methoxy-2,5-dimethylhexanenitrile (PubChem CID 66071323) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-methoxy-2,5-dimethylhexanenitrile.

Molecular Properties

Compound Name2-methoxy-2,5-dimethylhexanenitrile
PubChem CID66071323
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-methoxy-2,5-dimethylhexanenitrile
SMILESCOC(C)(C#N)CCC(C)C
InChIInChI=1S/C9H17NO/c1-8(2)5-6-9(3,7-10)11-4/h8H,5-6H2,1-4H3
InChIKeyLJEWSLIMSSMSTC-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethoxy-2-methylbutanenitrile
CID 66072771
(2S)-2-hydroxy-2,5-dimethylhexanenitrile
CID 71347470
2,3-dimethoxy-2-methylpropanenitrile
CID 66070918
2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile
CID 65257380
2,5-dimethylhexan-2-ol;ethene
CID 144803935
1-methoxy-2,5-dimethylhexan-2-amine
CID 62619989
2,3,3-trimethoxy-2-methylpropanenitrile
CID 71435377
5-methoxy-2,2,5-trimethylhexanenitrile
CID 103017221
2,4,5,5,8-pentamethyl-4-(2-methylpropyl)nonane
CID 123624473
3,3,6-trimethylhept-1-yne
CID 54515763
2,2,2-tris(2-methylpropoxy)acetonitrile
CID 13161381
2,5,5,6-tetramethyloctane
CID 53424276

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,5-dimethylhexanenitrile?
The IUPAC name of 2-methoxy-2,5-dimethylhexanenitrile (CID 66071323) is 2-methoxy-2,5-dimethylhexanenitrile.
What is the SMILES notation for 2-methoxy-2,5-dimethylhexanenitrile?
The canonical SMILES for 2-methoxy-2,5-dimethylhexanenitrile is COC(C)(C#N)CCC(C)C.
What is the InChIKey of 2-methoxy-2,5-dimethylhexanenitrile?
The InChIKey is LJEWSLIMSSMSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2)5-6-9(3,7-10)11-4/h8H,5-6H2,1-4H3.
What are the key properties of 2-methoxy-2,5-dimethylhexanenitrile?
2-methoxy-2,5-dimethylhexanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,5-dimethylhexanenitrile is sourced from PubChem (CID 66071323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).