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

C10H15NO2 — CID 3034647

IUPACethyl (E)-2-cyano-3-methylhex-2-enoate
SMILESCCC/C(C)=C(\C#N)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-4-6-8(3)9(7-11)10(12)13-5-2/h4-6H2,1-3H3/b9-8+
InChIKeyWSQKZATUBMGUQX-CMDGGOBGSA-N
MW181.23 g/mol
LogP2.19
Rot. Bonds4

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

ethyl (E)-2-cyano-3-methylhex-2-enoate (PubChem CID 3034647) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-methylhex-2-enoate
PubChem CID3034647
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (E)-2-cyano-3-methylhex-2-enoate
SMILESCCC/C(C)=C(\C#N)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-4-6-8(3)9(7-11)10(12)13-5-2/h4-6H2,1-3H3/b9-8+
InChIKeyWSQKZATUBMGUQX-CMDGGOBGSA-N
XLogP2.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.19
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-methylhex-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-methylhex-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-methylhex-2-enoate (CID 3034647) is ethyl (E)-2-cyano-3-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-methylhex-2-enoate is CCC/C(C)=C(\C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-methylhex-2-enoate?
The InChIKey is WSQKZATUBMGUQX-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-6-8(3)9(7-11)10(12)13-5-2/h4-6H2,1-3H3/b9-8+.
What are the key properties of ethyl (E)-2-cyano-3-methylhex-2-enoate?
ethyl (E)-2-cyano-3-methylhex-2-enoate has a molecular weight of 181.23 g/mol, XLogP of 2.19, 4 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-methylhex-2-enoate is sourced from PubChem (CID 3034647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).