(E)-4,6-dioxooct-2-enedioate

C8H6O6-2 — CID 5459934

IUPAC(E)-4,6-dioxooct-2-enedioate
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-2/b2-1+
InChIKeyGACSIVHAIFQKTC-OWOJBTEDSA-L
MW198.13 g/mol
LogP-3.04
Rot. Bonds6

About (E)-4,6-dioxooct-2-enedioate

(E)-4,6-dioxooct-2-enedioate (PubChem CID 5459934) has the molecular formula C8H6O6-2 and a molecular weight of 198.13 g/mol. Its IUPAC name is (E)-4,6-dioxooct-2-enedioate.

Molecular Properties

Compound Name(E)-4,6-dioxooct-2-enedioate
PubChem CID5459934
Molecular FormulaC8H6O6-2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name(E)-4,6-dioxooct-2-enedioate
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-2/b2-1+
InChIKeyGACSIVHAIFQKTC-OWOJBTEDSA-L
XLogP-3.04
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-3.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-4,6-dioxooct-2-enedioate?
The IUPAC name of (E)-4,6-dioxooct-2-enedioate (CID 5459934) is (E)-4,6-dioxooct-2-enedioate.
What is the SMILES notation for (E)-4,6-dioxooct-2-enedioate?
The canonical SMILES for (E)-4,6-dioxooct-2-enedioate is O=C([O-])/C=C/C(=O)CC(=O)CC(=O)[O-].
What is the InChIKey of (E)-4,6-dioxooct-2-enedioate?
The InChIKey is GACSIVHAIFQKTC-OWOJBTEDSA-L. 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-2/b2-1+.
What are the key properties of (E)-4,6-dioxooct-2-enedioate?
(E)-4,6-dioxooct-2-enedioate has a molecular weight of 198.13 g/mol, XLogP of -3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,6-dioxooct-2-enedioate is sourced from PubChem (CID 5459934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).