(E)-8-hydroxy-4,6,8-trioxooct-2-enoate

C8H7O6- — CID 140774928

IUPAC(E)-8-hydroxy-4,6,8-trioxooct-2-enoate
SMILESO=C([O-])/C=C/C(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-1/b2-1+
InChIKeyGACSIVHAIFQKTC-OWOJBTEDSA-M
MW199.14 g/mol
LogP-1.70
Rot. Bonds6

About (E)-8-hydroxy-4,6,8-trioxooct-2-enoate

(E)-8-hydroxy-4,6,8-trioxooct-2-enoate (PubChem CID 140774928) has the molecular formula C8H7O6- and a molecular weight of 199.14 g/mol. Its IUPAC name is (E)-8-hydroxy-4,6,8-trioxooct-2-enoate.

Molecular Properties

Compound Name(E)-8-hydroxy-4,6,8-trioxooct-2-enoate
PubChem CID140774928
Molecular FormulaC8H7O6-
Molecular Weight199.14 g/mol
Exact Mass199.02
IUPAC Name(E)-8-hydroxy-4,6,8-trioxooct-2-enoate
SMILESO=C([O-])/C=C/C(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-1/b2-1+
InChIKeyGACSIVHAIFQKTC-OWOJBTEDSA-M
XLogP-1.70
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Fumarylacetoacetic acid
CID 5280398
4-Maleylacetoacetic acid
CID 5280393
4-Maleyl-acetoacetate
CID 5460066
4-Fumarylacetoacetate(2-)
CID 5459934
4,6-Dioxooct-2-enedioic acid
CID 122
Maleylacetoacetate
CID 6453754
4-Oxooct-2-enedioic acid
CID 73742914
3-(2,5-Dioxocyclopent-3-en-1-yl)-3-oxopropanoic acid
CID 129661328
CID 6453755
CID 6453755
CID 6912092
CID 6912092
3,5-Dioxohept-6-enoic acid
CID 18926925
4,6-Dioxocyclohexene-1-carboxylic acid
CID 19969280

Frequently Asked Questions

What is the IUPAC name of (E)-8-hydroxy-4,6,8-trioxooct-2-enoate?
The IUPAC name of (E)-8-hydroxy-4,6,8-trioxooct-2-enoate (CID 140774928) is (E)-8-hydroxy-4,6,8-trioxooct-2-enoate.
What is the SMILES notation for (E)-8-hydroxy-4,6,8-trioxooct-2-enoate?
The canonical SMILES for (E)-8-hydroxy-4,6,8-trioxooct-2-enoate is O=C([O-])/C=C/C(=O)CC(=O)CC(=O)O.
What is the InChIKey of (E)-8-hydroxy-4,6,8-trioxooct-2-enoate?
The InChIKey is GACSIVHAIFQKTC-OWOJBTEDSA-M. The full InChI is InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-1/b2-1+.
What are the key properties of (E)-8-hydroxy-4,6,8-trioxooct-2-enoate?
(E)-8-hydroxy-4,6,8-trioxooct-2-enoate has a molecular weight of 199.14 g/mol, XLogP of -1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-hydroxy-4,6,8-trioxooct-2-enoate is sourced from PubChem (CID 140774928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).