(2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate

C9H6O6-2 — CID 54743932

IUPAC(2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate
SMILESO=C(O)/C=C/C(=O)/C=C/C=C(\[O-])C(=O)[O-]
InChIInChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3-
InChIKeyWCJYZUFKKTYNLB-ARITWGJRSA-L
MW210.14 g/mol
LogP-2.25
Rot. Bonds5

About (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate

(2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate (PubChem CID 54743932) has the molecular formula C9H6O6-2 and a molecular weight of 210.14 g/mol. Its IUPAC name is (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate.

Molecular Properties

Compound Name(2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate
PubChem CID54743932
Molecular FormulaC9H6O6-2
Molecular Weight210.14 g/mol
Exact Mass210.02
IUPAC Name(2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate
SMILESO=C(O)/C=C/C(=O)/C=C/C=C(\[O-])C(=O)[O-]
InChIInChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3-
InChIKeyWCJYZUFKKTYNLB-ARITWGJRSA-L
XLogP-2.25
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 5-2.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate?
The IUPAC name of (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate (CID 54743932) is (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate.
What is the SMILES notation for (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate?
The canonical SMILES for (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate is O=C(O)/C=C/C(=O)/C=C/C=C(\[O-])C(=O)[O-].
What is the InChIKey of (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate?
The InChIKey is WCJYZUFKKTYNLB-ARITWGJRSA-L. The full InChI is InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3-.
What are the key properties of (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate?
(2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate has a molecular weight of 210.14 g/mol, XLogP of -2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate is sourced from PubChem (CID 54743932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).