2-(4-methylphenyl)-3-oxododecanenitrile

C19H27NO — CID 65428253

IUPAC2-(4-methylphenyl)-3-oxododecanenitrile
SMILESCCCCCCCCCC(=O)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-10-19(21)18(15-20)17-13-11-16(2)12-14-17/h11-14,18H,3-10H2,1-2H3
InChIKeyDIYIPOFLXZDDSG-UHFFFAOYSA-N
MW285.43 g/mol
LogP5.31
Rot. Bonds10

About 2-(4-methylphenyl)-3-oxododecanenitrile

2-(4-methylphenyl)-3-oxododecanenitrile (PubChem CID 65428253) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-oxododecanenitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-oxododecanenitrile
PubChem CID65428253
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2-(4-methylphenyl)-3-oxododecanenitrile
SMILESCCCCCCCCCC(=O)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-10-19(21)18(15-20)17-13-11-16(2)12-14-17/h11-14,18H,3-10H2,1-2H3
InChIKeyDIYIPOFLXZDDSG-UHFFFAOYSA-N
XLogP5.31
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)-3-oxododecanenitrile 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-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-oxododecanenitrile?
The IUPAC name of 2-(4-methylphenyl)-3-oxododecanenitrile (CID 65428253) is 2-(4-methylphenyl)-3-oxododecanenitrile.
What is the SMILES notation for 2-(4-methylphenyl)-3-oxododecanenitrile?
The canonical SMILES for 2-(4-methylphenyl)-3-oxododecanenitrile is CCCCCCCCCC(=O)C(C#N)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-oxododecanenitrile?
The InChIKey is DIYIPOFLXZDDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-10-19(21)18(15-20)17-13-11-16(2)12-14-17/h11-14,18H,3-10H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-3-oxododecanenitrile?
2-(4-methylphenyl)-3-oxododecanenitrile has a molecular weight of 285.43 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-oxododecanenitrile is sourced from PubChem (CID 65428253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).