ethyl 2-cyano-3-decyliminopropanoate

C16H28N2O2 — CID 91179339

IUPACethyl 2-cyano-3-decyliminopropanoate
SMILESCCCCCCCCCC/N=C/C(C#N)C(=O)OCC
InChIInChI=1S/C16H28N2O2/c1-3-5-6-7-8-9-10-11-12-18-14-15(13-17)16(19)20-4-2/h14-15H,3-12H2,1-2H3/b18-14+
InChIKeyUKHISZQXPNQVLO-NBVRZTHBSA-N
MW280.41 g/mol
LogP3.90
Rot. Bonds12

About ethyl 2-cyano-3-decyliminopropanoate

ethyl 2-cyano-3-decyliminopropanoate (PubChem CID 91179339) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 2-cyano-3-decyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-decyliminopropanoate
PubChem CID91179339
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nameethyl 2-cyano-3-decyliminopropanoate
SMILESCCCCCCCCCC/N=C/C(C#N)C(=O)OCC
InChIInChI=1S/C16H28N2O2/c1-3-5-6-7-8-9-10-11-12-18-14-15(13-17)16(19)20-4-2/h14-15H,3-12H2,1-2H3/b18-14+
InChIKeyUKHISZQXPNQVLO-NBVRZTHBSA-N
XLogP3.90
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate
CID 8811384
ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate
CID 8811460

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-decyliminopropanoate?
The IUPAC name of ethyl 2-cyano-3-decyliminopropanoate (CID 91179339) is ethyl 2-cyano-3-decyliminopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-decyliminopropanoate?
The canonical SMILES for ethyl 2-cyano-3-decyliminopropanoate is CCCCCCCCCC/N=C/C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-decyliminopropanoate?
The InChIKey is UKHISZQXPNQVLO-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-5-6-7-8-9-10-11-12-18-14-15(13-17)16(19)20-4-2/h14-15H,3-12H2,1-2H3/b18-14+.
What are the key properties of ethyl 2-cyano-3-decyliminopropanoate?
ethyl 2-cyano-3-decyliminopropanoate has a molecular weight of 280.41 g/mol, XLogP of 3.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-decyliminopropanoate is sourced from PubChem (CID 91179339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).