2-methyldecanenitrile

C11H21N — CID 3017923

IUPAC2-methyldecanenitrile
SMILESCCCCCCCCC(C)C#N
InChIInChI=1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3
InChIKeyXPCSGXMQGQGBKU-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.90
Rot. Bonds7

About 2-methyldecanenitrile

2-methyldecanenitrile (PubChem CID 3017923) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 2-methyldecanenitrile.

Molecular Properties

Compound Name2-methyldecanenitrile
PubChem CID3017923
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name2-methyldecanenitrile
SMILESCCCCCCCCC(C)C#N
InChIInChI=1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3
InChIKeyXPCSGXMQGQGBKU-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-Methyldodecanonitrile
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2-Propylheptanenitrile
CID 22376131
13-Methyltetradecanenitrile
CID 139591511
2-Methyl-2-pentylheptanenitrile
CID 39542
2-Ethylhexanenitrile
CID 239609
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2-Methylheptanenitrile
CID 41045
3-Methyloctanenitrile
CID 3020613

Frequently Asked Questions

What is the IUPAC name of 2-methyldecanenitrile?
The IUPAC name of 2-methyldecanenitrile (CID 3017923) is 2-methyldecanenitrile.
What is the SMILES notation for 2-methyldecanenitrile?
The canonical SMILES for 2-methyldecanenitrile is CCCCCCCCC(C)C#N.
What is the InChIKey of 2-methyldecanenitrile?
The InChIKey is XPCSGXMQGQGBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3.
What are the key properties of 2-methyldecanenitrile?
2-methyldecanenitrile has a molecular weight of 167.30 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldecanenitrile is sourced from PubChem (CID 3017923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).