ethyl 2-cyano-3-propylhex-2-enoate

C12H19NO2 — CID 2058456

IUPACethyl 2-cyano-3-propylhex-2-enoate
SMILESCCCC(CCC)=C(C#N)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-4-7-10(8-5-2)11(9-13)12(14)15-6-3/h4-8H2,1-3H3
InChIKeyNRDOXUDRDLJJHT-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-cyano-3-propylhex-2-enoate

ethyl 2-cyano-3-propylhex-2-enoate (PubChem CID 2058456) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-propylhex-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-propylhex-2-enoate
PubChem CID2058456
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-cyano-3-propylhex-2-enoate
SMILESCCCC(CCC)=C(C#N)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-4-7-10(8-5-2)11(9-13)12(14)15-6-3/h4-8H2,1-3H3
InChIKeyNRDOXUDRDLJJHT-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-3-propylhex-2-enoate 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 ethyl 2-cyano-3-propylhex-2-enoate?
The IUPAC name of ethyl 2-cyano-3-propylhex-2-enoate (CID 2058456) is ethyl 2-cyano-3-propylhex-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-propylhex-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-propylhex-2-enoate is CCCC(CCC)=C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-propylhex-2-enoate?
The InChIKey is NRDOXUDRDLJJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-7-10(8-5-2)11(9-13)12(14)15-6-3/h4-8H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-propylhex-2-enoate?
ethyl 2-cyano-3-propylhex-2-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-propylhex-2-enoate is sourced from PubChem (CID 2058456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).