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

C12H8Cl2O4 — CID 177418900

IUPAC(3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid
SMILESO=C(O)C(=O)/C=C/C=C(\O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H8Cl2O4/c13-7-3-1-4-8(14)11(7)9(15)5-2-6-10(16)12(17)18/h1-6,15H,(H,17,18)/b6-2+,9-5-
InChIKeyJSWOOMMXQRKYNB-FCLYREJYSA-N
MW287.10 g/mol
LogP3.10
Rot. Bonds4

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

(3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid (PubChem CID 177418900) has the molecular formula C12H8Cl2O4 and a molecular weight of 287.10 g/mol. Its IUPAC name is (3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid
PubChem CID177418900
Molecular FormulaC12H8Cl2O4
Molecular Weight287.10 g/mol
Exact Mass285.98
IUPAC Name(3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid
SMILESO=C(O)C(=O)/C=C/C=C(\O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H8Cl2O4/c13-7-3-1-4-8(14)11(7)9(15)5-2-6-10(16)12(17)18/h1-6,15H,(H,17,18)/b6-2+,9-5-
InChIKeyJSWOOMMXQRKYNB-FCLYREJYSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 53.10
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-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid?
The IUPAC name of (3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid (CID 177418900) is (3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid.
What is the SMILES notation for (3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid?
The canonical SMILES for (3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid is O=C(O)C(=O)/C=C/C=C(\O)c1c(Cl)cccc1Cl.
What is the InChIKey of (3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid?
The InChIKey is JSWOOMMXQRKYNB-FCLYREJYSA-N. The full InChI is InChI=1S/C12H8Cl2O4/c13-7-3-1-4-8(14)11(7)9(15)5-2-6-10(16)12(17)18/h1-6,15H,(H,17,18)/b6-2+,9-5-.
What are the key properties of (3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid?
(3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid has a molecular weight of 287.10 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-(2,6-dichlorophenyl)-6-hydroxy-2-oxohexa-3,5-dienoic acid is sourced from PubChem (CID 177418900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).