2-cyano-2-methyldecanoic acid

C12H21NO2 — CID 22420429

IUPAC2-cyano-2-methyldecanoic acid
SMILESCCCCCCCCC(C)(C#N)C(=O)O
InChIInChI=1S/C12H21NO2/c1-3-4-5-6-7-8-9-12(2,10-13)11(14)15/h3-9H2,1-2H3,(H,14,15)
InChIKeyDSQCRAXAPGOWRP-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.35
Rot. Bonds8

About 2-cyano-2-methyldecanoic acid

2-cyano-2-methyldecanoic acid (PubChem CID 22420429) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-cyano-2-methyldecanoic acid.

Molecular Properties

Compound Name2-cyano-2-methyldecanoic acid
PubChem CID22420429
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-cyano-2-methyldecanoic acid
SMILESCCCCCCCCC(C)(C#N)C(=O)O
InChIInChI=1S/C12H21NO2/c1-3-4-5-6-7-8-9-12(2,10-13)11(14)15/h3-9H2,1-2H3,(H,14,15)
InChIKeyDSQCRAXAPGOWRP-UHFFFAOYSA-N
XLogP3.35
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyano-2-methyldecanoic acid 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-acetyl-2-methyldecanenitrile
CID 65395667
methyl 2-cyano-2-methyldecanoate
CID 18931635
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
azane;2,2-dimethyltetradecanoic acid;formaldehyde;hydroiodide
CID 173063198
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methylicosanoic acid
CID 174997379
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
amino 2-cyano-2-methylhexanoate
CID 175343745

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyldecanoic acid?
The IUPAC name of 2-cyano-2-methyldecanoic acid (CID 22420429) is 2-cyano-2-methyldecanoic acid.
What is the SMILES notation for 2-cyano-2-methyldecanoic acid?
The canonical SMILES for 2-cyano-2-methyldecanoic acid is CCCCCCCCC(C)(C#N)C(=O)O.
What is the InChIKey of 2-cyano-2-methyldecanoic acid?
The InChIKey is DSQCRAXAPGOWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-4-5-6-7-8-9-12(2,10-13)11(14)15/h3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-2-methyldecanoic acid?
2-cyano-2-methyldecanoic acid has a molecular weight of 211.30 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyldecanoic acid is sourced from PubChem (CID 22420429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).