(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate

C6H5O4- — CID 70678568

IUPAC(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
SMILESO=C(O)C(=O)/C=C/C=C\[O-]
InChIInChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/p-1/b3-1+,4-2-
InChIKeyMTOBWJUHQXQURZ-TZFCGSKZSA-M
MW141.10 g/mol
LogP-0.93
Rot. Bonds3

About (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate

(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate (PubChem CID 70678568) has the molecular formula C6H5O4- and a molecular weight of 141.10 g/mol. Its IUPAC name is (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate.

Molecular Properties

Compound Name(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
PubChem CID70678568
Molecular FormulaC6H5O4-
Molecular Weight141.10 g/mol
Exact Mass141.02
IUPAC Name(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
SMILESO=C(O)C(=O)/C=C/C=C\[O-]
InChIInChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/p-1/b3-1+,4-2-
InChIKeyMTOBWJUHQXQURZ-TZFCGSKZSA-M
XLogP-0.93
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.10
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The IUPAC name of (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate (CID 70678568) is (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate.
What is the SMILES notation for (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The canonical SMILES for (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate is O=C(O)C(=O)/C=C/C=C\[O-].
What is the InChIKey of (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The InChIKey is MTOBWJUHQXQURZ-TZFCGSKZSA-M. The full InChI is InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/p-1/b3-1+,4-2-.
What are the key properties of (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate has a molecular weight of 141.10 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate is sourced from PubChem (CID 70678568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).