hexyl 2-(cyanomethylidene)butanoate

C12H19NO2 — CID 87393225

IUPAChexyl 2-(cyanomethylidene)butanoate
SMILESCCCCCCOC(=O)C(=CC#N)CC
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-10-15-12(14)11(4-2)8-9-13/h8H,3-7,10H2,1-2H3
InChIKeyORCGUNNADIVFSI-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.97
Rot. Bonds7

About hexyl 2-(cyanomethylidene)butanoate

hexyl 2-(cyanomethylidene)butanoate (PubChem CID 87393225) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is hexyl 2-(cyanomethylidene)butanoate.

Molecular Properties

Compound Namehexyl 2-(cyanomethylidene)butanoate
PubChem CID87393225
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namehexyl 2-(cyanomethylidene)butanoate
SMILESCCCCCCOC(=O)C(=CC#N)CC
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-10-15-12(14)11(4-2)8-9-13/h8H,3-7,10H2,1-2H3
InChIKeyORCGUNNADIVFSI-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze hexyl 2-(cyanomethylidene)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(cyanomethylidene)butanoate?
The IUPAC name of hexyl 2-(cyanomethylidene)butanoate (CID 87393225) is hexyl 2-(cyanomethylidene)butanoate.
What is the SMILES notation for hexyl 2-(cyanomethylidene)butanoate?
The canonical SMILES for hexyl 2-(cyanomethylidene)butanoate is CCCCCCOC(=O)C(=CC#N)CC.
What is the InChIKey of hexyl 2-(cyanomethylidene)butanoate?
The InChIKey is ORCGUNNADIVFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-6-7-10-15-12(14)11(4-2)8-9-13/h8H,3-7,10H2,1-2H3.
What are the key properties of hexyl 2-(cyanomethylidene)butanoate?
hexyl 2-(cyanomethylidene)butanoate has a molecular weight of 209.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(cyanomethylidene)butanoate is sourced from PubChem (CID 87393225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).