2-acetyl-2-methyldecanenitrile

C13H23NO — CID 65395667

IUPAC2-acetyl-2-methyldecanenitrile
SMILESCCCCCCCCC(C)(C#N)C(C)=O
InChIInChI=1S/C13H23NO/c1-4-5-6-7-8-9-10-13(3,11-14)12(2)15/h4-10H2,1-3H3
InChIKeyNTISWKVNVDFYTK-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.86
Rot. Bonds8

About 2-acetyl-2-methyldecanenitrile

2-acetyl-2-methyldecanenitrile (PubChem CID 65395667) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2-acetyl-2-methyldecanenitrile.

Molecular Properties

Compound Name2-acetyl-2-methyldecanenitrile
PubChem CID65395667
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2-acetyl-2-methyldecanenitrile
SMILESCCCCCCCCC(C)(C#N)C(C)=O
InChIInChI=1S/C13H23NO/c1-4-5-6-7-8-9-10-13(3,11-14)12(2)15/h4-10H2,1-3H3
InChIKeyNTISWKVNVDFYTK-UHFFFAOYSA-N
XLogP3.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-acetyl-2-methyldecanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-2-methyldecanoic acid
CID 22420429
methyl 2-cyano-2-methyldecanoate
CID 18931635
2-acetyl-5-chloro-2-methylpentanenitrile
CID 83262143
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
CID 83262352
amino 2-cyano-2-methylhexanoate
CID 175343745
4-acetyl-4-octylheptanedinitrile
CID 12729423
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
boric acid;2-hexyl-2-methyloctanenitrile
CID 175281254
3,3-dibromodecan-2-one
CID 155730297
3,3-dibromododecan-2-one
CID 91588041
heptane;methanol;propan-2-one;hydrate
CID 174653292

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-methyldecanenitrile?
The IUPAC name of 2-acetyl-2-methyldecanenitrile (CID 65395667) is 2-acetyl-2-methyldecanenitrile.
What is the SMILES notation for 2-acetyl-2-methyldecanenitrile?
The canonical SMILES for 2-acetyl-2-methyldecanenitrile is CCCCCCCCC(C)(C#N)C(C)=O.
What is the InChIKey of 2-acetyl-2-methyldecanenitrile?
The InChIKey is NTISWKVNVDFYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-5-6-7-8-9-10-13(3,11-14)12(2)15/h4-10H2,1-3H3.
What are the key properties of 2-acetyl-2-methyldecanenitrile?
2-acetyl-2-methyldecanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-methyldecanenitrile is sourced from PubChem (CID 65395667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).