(E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate

C8H6O6-2 — CID 25246117

IUPAC(E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate
SMILESO=C([O-])CC(=C/[O-])/C=C/C(=O)C(=O)O
InChIInChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,9H,3H2,(H,11,12)(H,13,14)/p-2/b2-1+,5-4+
InChIKeyJCYNPXMAUUAOMA-PMRVSPHWSA-L
MW198.13 g/mol
LogP-2.42
Rot. Bonds5

About (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate

(E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate (PubChem CID 25246117) has the molecular formula C8H6O6-2 and a molecular weight of 198.13 g/mol. Its IUPAC name is (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate.

Molecular Properties

Compound Name(E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate
PubChem CID25246117
Molecular FormulaC8H6O6-2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name(E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate
SMILESO=C([O-])CC(=C/[O-])/C=C/C(=O)C(=O)O
InChIInChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,9H,3H2,(H,11,12)(H,13,14)/p-2/b2-1+,5-4+
InChIKeyJCYNPXMAUUAOMA-PMRVSPHWSA-L
XLogP-2.42
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate?
The IUPAC name of (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate (CID 25246117) is (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate.
What is the SMILES notation for (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate?
The canonical SMILES for (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate is O=C([O-])CC(=C/[O-])/C=C/C(=O)C(=O)O.
What is the InChIKey of (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate?
The InChIKey is JCYNPXMAUUAOMA-PMRVSPHWSA-L. The full InChI is InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,9H,3H2,(H,11,12)(H,13,14)/p-2/b2-1+,5-4+.
What are the key properties of (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate?
(E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate has a molecular weight of 198.13 g/mol, XLogP of -2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate is sourced from PubChem (CID 25246117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).