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

C8H6O6-2 — CID 5460066

IUPAC(Z)-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-UPHRSURJSA-L
MW198.13 g/mol
LogP-3.04
Rot. Bonds6

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

(Z)-4,6-dioxooct-2-enedioate (PubChem CID 5460066) has the molecular formula C8H6O6-2 and a molecular weight of 198.13 g/mol. Its IUPAC name is (Z)-4,6-dioxooct-2-enedioate.

Molecular Properties

Compound Name(Z)-4,6-dioxooct-2-enedioate
PubChem CID5460066
Molecular FormulaC8H6O6-2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name(Z)-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-UPHRSURJSA-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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Related Compounds

Fumarylacetoacetic acid
CID 5280398
4-Maleylacetoacetic acid
CID 5280393
4-Fumarylacetoacetate(2-)
CID 5459934
4,6-Dioxooct-2-enedioic acid
CID 122
Maleylacetoacetate
CID 6453754
4-Oxooct-2-enedioic acid
CID 73742914
CID 6453755
CID 6453755
CID 6912092
CID 6912092
(E)-4-oxooct-2-enedioic acid
CID 21103079
(Z)-8-hydroxy-4,6,8-trioxooct-2-enoate
CID 140774927
(E)-8-hydroxy-4,6,8-trioxooct-2-enoate
CID 140774928
3,5-Dioxooct-6-enoic acid
CID 154097451

Frequently Asked Questions

What is the IUPAC name of (Z)-4,6-dioxooct-2-enedioate?
The IUPAC name of (Z)-4,6-dioxooct-2-enedioate (CID 5460066) is (Z)-4,6-dioxooct-2-enedioate.
What is the SMILES notation for (Z)-4,6-dioxooct-2-enedioate?
The canonical SMILES for (Z)-4,6-dioxooct-2-enedioate is O=C([O-])/C=C\C(=O)CC(=O)CC(=O)[O-].
What is the InChIKey of (Z)-4,6-dioxooct-2-enedioate?
The InChIKey is GACSIVHAIFQKTC-UPHRSURJSA-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 (Z)-4,6-dioxooct-2-enedioate?
(Z)-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 (Z)-4,6-dioxooct-2-enedioate is sourced from PubChem (CID 5460066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).