ethyl (E)-2-cyano-3-methylhept-2-enoate

C11H17NO2 — CID 102095324

IUPACethyl (E)-2-cyano-3-methylhept-2-enoate
SMILESCCCC/C(C)=C(\C#N)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-6-7-9(3)10(8-12)11(13)14-5-2/h4-7H2,1-3H3/b10-9+
InChIKeyUZBZHBFLVIDABH-MDZDMXLPSA-N
MW195.26 g/mol
LogP2.58
Rot. Bonds5

About ethyl (E)-2-cyano-3-methylhept-2-enoate

ethyl (E)-2-cyano-3-methylhept-2-enoate (PubChem CID 102095324) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-methylhept-2-enoate
PubChem CID102095324
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl (E)-2-cyano-3-methylhept-2-enoate
SMILESCCCC/C(C)=C(\C#N)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-6-7-9(3)10(8-12)11(13)14-5-2/h4-7H2,1-3H3/b10-9+
InChIKeyUZBZHBFLVIDABH-MDZDMXLPSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.58
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 (E)-2-cyano-3-methylhept-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 (E)-2-cyano-3-methylhept-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-methylhept-2-enoate (CID 102095324) is ethyl (E)-2-cyano-3-methylhept-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-methylhept-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-methylhept-2-enoate is CCCC/C(C)=C(\C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-methylhept-2-enoate?
The InChIKey is UZBZHBFLVIDABH-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-6-7-9(3)10(8-12)11(13)14-5-2/h4-7H2,1-3H3/b10-9+.
What are the key properties of ethyl (E)-2-cyano-3-methylhept-2-enoate?
ethyl (E)-2-cyano-3-methylhept-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-methylhept-2-enoate is sourced from PubChem (CID 102095324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).