ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate

C15H22N2O3 — CID 10989553

IUPACethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate
SMILESC=CCC(C#N)(C(=O)OCC)C1CCCC/C1=N\OC
InChIInChI=1S/C15H22N2O3/c1-4-10-15(11-16,14(18)20-5-2)12-8-6-7-9-13(12)17-19-3/h4,12H,1,5-10H2,2-3H3/b17-13+
InChIKeyMNTXKDLIFKUXJV-GHRIWEEISA-N
MW278.35 g/mol
LogP2.83
Rot. Bonds6

About ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate

ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate (PubChem CID 10989553) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate
PubChem CID10989553
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate
SMILESC=CCC(C#N)(C(=O)OCC)C1CCCC/C1=N\OC
InChIInChI=1S/C15H22N2O3/c1-4-10-15(11-16,14(18)20-5-2)12-8-6-7-9-13(12)17-19-3/h4,12H,1,5-10H2,2-3H3/b17-13+
InChIKeyMNTXKDLIFKUXJV-GHRIWEEISA-N
XLogP2.83
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate?
The IUPAC name of ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate (CID 10989553) is ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate?
The canonical SMILES for ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate is C=CCC(C#N)(C(=O)OCC)C1CCCC/C1=N\OC.
What is the InChIKey of ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate?
The InChIKey is MNTXKDLIFKUXJV-GHRIWEEISA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-10-15(11-16,14(18)20-5-2)12-8-6-7-9-13(12)17-19-3/h4,12H,1,5-10H2,2-3H3/b17-13+.
What are the key properties of ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate?
ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]pent-4-enoate is sourced from PubChem (CID 10989553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).