2-methoxyoctanenitrile

C9H17NO — CID 12729369

IUPAC2-methoxyoctanenitrile
SMILESCCCCCCC(C#N)OC
InChIInChI=1S/C9H17NO/c1-3-4-5-6-7-9(8-10)11-2/h9H,3-7H2,1-2H3
InChIKeyUCXXZTVVWIBRDV-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.50
Rot. Bonds6

About 2-methoxyoctanenitrile

2-methoxyoctanenitrile (PubChem CID 12729369) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-methoxyoctanenitrile.

Molecular Properties

Compound Name2-methoxyoctanenitrile
PubChem CID12729369
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-methoxyoctanenitrile
SMILESCCCCCCC(C#N)OC
InChIInChI=1S/C9H17NO/c1-3-4-5-6-7-9(8-10)11-2/h9H,3-7H2,1-2H3
InChIKeyUCXXZTVVWIBRDV-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxyoctanenitrile?
The IUPAC name of 2-methoxyoctanenitrile (CID 12729369) is 2-methoxyoctanenitrile.
What is the SMILES notation for 2-methoxyoctanenitrile?
The canonical SMILES for 2-methoxyoctanenitrile is CCCCCCC(C#N)OC.
What is the InChIKey of 2-methoxyoctanenitrile?
The InChIKey is UCXXZTVVWIBRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-4-5-6-7-9(8-10)11-2/h9H,3-7H2,1-2H3.
What are the key properties of 2-methoxyoctanenitrile?
2-methoxyoctanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyoctanenitrile is sourced from PubChem (CID 12729369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).