(3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid

C6H6O4 — CID 70678534

IUPAC(3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid
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)/b3-1+,4-2-
InChIKeyMTOBWJUHQXQURZ-TZFCGSKZSA-N
MW142.11 g/mol
LogP0.27
Rot. Bonds3

About (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid

(3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid (PubChem CID 70678534) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid
PubChem CID70678534
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name(3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid
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)/b3-1+,4-2-
InChIKeyMTOBWJUHQXQURZ-TZFCGSKZSA-N
XLogP0.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.27
H-Bond Donors ≤ 52
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 (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid?
The IUPAC name of (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid (CID 70678534) is (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid.
What is the SMILES notation for (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid?
The canonical SMILES for (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid is O=C(O)C(=O)/C=C/C=C\O.
What is the InChIKey of (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid?
The InChIKey is MTOBWJUHQXQURZ-TZFCGSKZSA-N. The full InChI is InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/b3-1+,4-2-.
What are the key properties of (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid?
(3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid has a molecular weight of 142.11 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid is sourced from PubChem (CID 70678534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).