(5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate

C9H8O6-2 — CID 54675844

IUPAC(5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
SMILESO=C([O-])CCC(=O)/C=C\C=C(\[O-])C(=O)O
InChIInChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+
InChIKeyRFENOVFRMPRRJI-AFCKVHGPSA-L
MW212.16 g/mol
LogP-2.03
Rot. Bonds6

About (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate

(5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate (PubChem CID 54675844) has the molecular formula C9H8O6-2 and a molecular weight of 212.16 g/mol. Its IUPAC name is (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate.

Molecular Properties

Compound Name(5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
PubChem CID54675844
Molecular FormulaC9H8O6-2
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name(5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
SMILESO=C([O-])CCC(=O)/C=C\C=C(\[O-])C(=O)O
InChIInChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+
InChIKeyRFENOVFRMPRRJI-AFCKVHGPSA-L
XLogP-2.03
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-2.03
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 (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate?
The IUPAC name of (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate (CID 54675844) is (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate.
What is the SMILES notation for (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate?
The canonical SMILES for (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate is O=C([O-])CCC(=O)/C=C\C=C(\[O-])C(=O)O.
What is the InChIKey of (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate?
The InChIKey is RFENOVFRMPRRJI-AFCKVHGPSA-L. The full InChI is InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+.
What are the key properties of (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate?
(5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate has a molecular weight of 212.16 g/mol, XLogP of -2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate is sourced from PubChem (CID 54675844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).