(2E,4Z)-6-iminoocta-2,4-dienedioic acid

C8H9NO4 — CID 123573869

IUPAC(2E,4Z)-6-iminoocta-2,4-dienedioic acid
SMILES[H]/N=C(\C=C/C=C/C(=O)O)CC(=O)O
InChIInChI=1S/C8H9NO4/c9-6(5-8(12)13)3-1-2-4-7(10)11/h1-4,9H,5H2,(H,10,11)(H,12,13)/b3-1-,4-2+,9-6+
InChIKeyATYRRWYLXSPIEW-DQUBYREQSA-N
MW183.16 g/mol
LogP0.68
Rot. Bonds5

About (2E,4Z)-6-iminoocta-2,4-dienedioic acid

(2E,4Z)-6-iminoocta-2,4-dienedioic acid (PubChem CID 123573869) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2E,4Z)-6-iminoocta-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4Z)-6-iminoocta-2,4-dienedioic acid
PubChem CID123573869
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2E,4Z)-6-iminoocta-2,4-dienedioic acid
SMILES[H]/N=C(\C=C/C=C/C(=O)O)CC(=O)O
InChIInChI=1S/C8H9NO4/c9-6(5-8(12)13)3-1-2-4-7(10)11/h1-4,9H,5H2,(H,10,11)(H,12,13)/b3-1-,4-2+,9-6+
InChIKeyATYRRWYLXSPIEW-DQUBYREQSA-N
XLogP0.68
TPSA98.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-iminoocta-2,4-dienedioic acid?
The IUPAC name of (2E,4Z)-6-iminoocta-2,4-dienedioic acid (CID 123573869) is (2E,4Z)-6-iminoocta-2,4-dienedioic acid.
What is the SMILES notation for (2E,4Z)-6-iminoocta-2,4-dienedioic acid?
The canonical SMILES for (2E,4Z)-6-iminoocta-2,4-dienedioic acid is [H]/N=C(\C=C/C=C/C(=O)O)CC(=O)O.
What is the InChIKey of (2E,4Z)-6-iminoocta-2,4-dienedioic acid?
The InChIKey is ATYRRWYLXSPIEW-DQUBYREQSA-N. The full InChI is InChI=1S/C8H9NO4/c9-6(5-8(12)13)3-1-2-4-7(10)11/h1-4,9H,5H2,(H,10,11)(H,12,13)/b3-1-,4-2+,9-6+.
What are the key properties of (2E,4Z)-6-iminoocta-2,4-dienedioic acid?
(2E,4Z)-6-iminoocta-2,4-dienedioic acid has a molecular weight of 183.16 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-iminoocta-2,4-dienedioic acid is sourced from PubChem (CID 123573869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).