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

C12H19NO2 — CID 5381817

IUPACethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate
SMILESCC/C=C(\C)C(C#N)(CC)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h8H,5-7H2,1-4H3/b10-8+
InChIKeyWGRSGSSXYRCXSF-CSKARUKUSA-N
MW209.29 g/mol
LogP2.83
Rot. Bonds5

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

ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate (PubChem CID 5381817) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate
PubChem CID5381817
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate
SMILESCC/C=C(\C)C(C#N)(CC)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h8H,5-7H2,1-4H3/b10-8+
InChIKeyWGRSGSSXYRCXSF-CSKARUKUSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate (CID 5381817) is ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate is CC/C=C(\C)C(C#N)(CC)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate?
The InChIKey is WGRSGSSXYRCXSF-CSKARUKUSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h8H,5-7H2,1-4H3/b10-8+.
What are the key properties of ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate?
ethyl (E)-2-cyano-2-ethyl-3-methylhex-3-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.83, 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-2-ethyl-3-methylhex-3-enoate is sourced from PubChem (CID 5381817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).