ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate

C8H11NO3 — CID 172982787

IUPACethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate
SMILESC=C/C=C/C(=N\O)C(=O)OCC
InChIInChI=1S/C8H11NO3/c1-3-5-6-7(9-11)8(10)12-4-2/h3,5-6,11H,1,4H2,2H3/b6-5+,9-7+
InChIKeyITFOXACEPHTRTA-SBIWHPGTSA-N
MW169.18 g/mol
LogP1.12
Rot. Bonds4

About ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate

ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate (PubChem CID 172982787) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate
PubChem CID172982787
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate
SMILESC=C/C=C/C(=N\O)C(=O)OCC
InChIInChI=1S/C8H11NO3/c1-3-5-6-7(9-11)8(10)12-4-2/h3,5-6,11H,1,4H2,2H3/b6-5+,9-7+
InChIKeyITFOXACEPHTRTA-SBIWHPGTSA-N
XLogP1.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate?
The IUPAC name of ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate (CID 172982787) is ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate.
What is the SMILES notation for ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate?
The canonical SMILES for ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate is C=C/C=C/C(=N\O)C(=O)OCC.
What is the InChIKey of ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate?
The InChIKey is ITFOXACEPHTRTA-SBIWHPGTSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-5-6-7(9-11)8(10)12-4-2/h3,5-6,11H,1,4H2,2H3/b6-5+,9-7+.
What are the key properties of ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate?
ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate has a molecular weight of 169.18 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3E)-2-hydroxyiminohexa-3,5-dienoate is sourced from PubChem (CID 172982787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).