1-hydroxy-1,6-dioxonona-2,4-dien-2-olate

C9H11O4- — CID 54727805

IUPAC1-hydroxy-1,6-dioxonona-2,4-dien-2-olate
SMILESCCCC(=O)C=CC=C([O-])C(=O)O
InChIInChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1
InChIKeyXUNCLPUITPERRV-UHFFFAOYSA-M
MW183.18 g/mol
LogP0.24
Rot. Bonds5

About 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate

1-hydroxy-1,6-dioxonona-2,4-dien-2-olate (PubChem CID 54727805) has the molecular formula C9H11O4- and a molecular weight of 183.18 g/mol. Its IUPAC name is 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate.

Molecular Properties

Compound Name1-hydroxy-1,6-dioxonona-2,4-dien-2-olate
PubChem CID54727805
Molecular FormulaC9H11O4-
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name1-hydroxy-1,6-dioxonona-2,4-dien-2-olate
SMILESCCCC(=O)C=CC=C([O-])C(=O)O
InChIInChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1
InChIKeyXUNCLPUITPERRV-UHFFFAOYSA-M
XLogP0.24
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate?
The IUPAC name of 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate (CID 54727805) is 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate.
What is the SMILES notation for 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate?
The canonical SMILES for 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate is CCCC(=O)C=CC=C([O-])C(=O)O.
What is the InChIKey of 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate?
The InChIKey is XUNCLPUITPERRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate?
1-hydroxy-1,6-dioxonona-2,4-dien-2-olate has a molecular weight of 183.18 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1,6-dioxonona-2,4-dien-2-olate is sourced from PubChem (CID 54727805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).