(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid

C9H8O6 — CID 5282147

IUPAC(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid
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)/b2-1+,5-4+,7-3-
InChIKeyWCJYZUFKKTYNLB-ARITWGJRSA-N
MW212.16 g/mol
LogP0.28
Rot. Bonds5

About (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid

(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid (PubChem CID 5282147) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid.

Molecular Properties

Compound Name(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid
PubChem CID5282147
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid
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)/b2-1+,5-4+,7-3-
InChIKeyWCJYZUFKKTYNLB-ARITWGJRSA-N
XLogP0.28
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid?
The IUPAC name of (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid (CID 5282147) is (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid.
What is the SMILES notation for (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid?
The canonical SMILES for (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid is O=C(O)/C=C/C(=O)/C=C/C=C(\O)C(=O)O.
What is the InChIKey of (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid?
The InChIKey is WCJYZUFKKTYNLB-ARITWGJRSA-N. 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)/b2-1+,5-4+,7-3-.
What are the key properties of (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid?
(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid has a molecular weight of 212.16 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid is sourced from PubChem (CID 5282147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).