(E)-3-cyano-2-ethylnon-2-enoic acid

C12H19NO2 — CID 87122960

IUPAC(E)-3-cyano-2-ethylnon-2-enoic acid
SMILESCCCCCC/C(C#N)=C(/CC)C(=O)O
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-8-10(9-13)11(4-2)12(14)15/h3-8H2,1-2H3,(H,14,15)/b11-10+
InChIKeyNVTQNOOOLFOWJE-ZHACJKMWSA-N
MW209.29 g/mol
LogP3.27
Rot. Bonds7

About (E)-3-cyano-2-ethylnon-2-enoic acid

(E)-3-cyano-2-ethylnon-2-enoic acid (PubChem CID 87122960) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (E)-3-cyano-2-ethylnon-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyano-2-ethylnon-2-enoic acid
PubChem CID87122960
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(E)-3-cyano-2-ethylnon-2-enoic acid
SMILESCCCCCC/C(C#N)=C(/CC)C(=O)O
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-8-10(9-13)11(4-2)12(14)15/h3-8H2,1-2H3,(H,14,15)/b11-10+
InChIKeyNVTQNOOOLFOWJE-ZHACJKMWSA-N
XLogP3.27
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-cyano-2-ethylnon-2-enoic 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-(1-cyanopropylidene)octanoic acid
CID 87122961
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2,3-diethylnon-2-enoic acid
CID 150517342
henicosanoyl cyanide
CID 54273514
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2-butan-2-ylideneoctanoic acid
CID 173391437
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
2-(dicyanomethylidene)butanoic acid
CID 129021812
(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid
CID 146222272
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyano-2-ethylnon-2-enoic acid?
The IUPAC name of (E)-3-cyano-2-ethylnon-2-enoic acid (CID 87122960) is (E)-3-cyano-2-ethylnon-2-enoic acid.
What is the SMILES notation for (E)-3-cyano-2-ethylnon-2-enoic acid?
The canonical SMILES for (E)-3-cyano-2-ethylnon-2-enoic acid is CCCCCC/C(C#N)=C(/CC)C(=O)O.
What is the InChIKey of (E)-3-cyano-2-ethylnon-2-enoic acid?
The InChIKey is NVTQNOOOLFOWJE-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-6-7-8-10(9-13)11(4-2)12(14)15/h3-8H2,1-2H3,(H,14,15)/b11-10+.
What are the key properties of (E)-3-cyano-2-ethylnon-2-enoic acid?
(E)-3-cyano-2-ethylnon-2-enoic acid has a molecular weight of 209.29 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyano-2-ethylnon-2-enoic acid is sourced from PubChem (CID 87122960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).