(Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate

C6H7O4- — CID 122706421

IUPAC(Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate
SMILESCCC(=O)/C=C(\[O-])C(=O)O
InChIInChI=1S/C6H8O4/c1-2-4(7)3-5(8)6(9)10/h3,8H,2H2,1H3,(H,9,10)/p-1/b5-3-
InChIKeyVHEINOKIVZLNRP-HYXAFXHYSA-M
MW143.12 g/mol
LogP-0.71
Rot. Bonds3

About (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate

(Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate (PubChem CID 122706421) has the molecular formula C6H7O4- and a molecular weight of 143.12 g/mol. Its IUPAC name is (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate.

Molecular Properties

Compound Name(Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate
PubChem CID122706421
Molecular FormulaC6H7O4-
Molecular Weight143.12 g/mol
Exact Mass143.03
IUPAC Name(Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate
SMILESCCC(=O)/C=C(\[O-])C(=O)O
InChIInChI=1S/C6H8O4/c1-2-4(7)3-5(8)6(9)10/h3,8H,2H2,1H3,(H,9,10)/p-1/b5-3-
InChIKeyVHEINOKIVZLNRP-HYXAFXHYSA-M
XLogP-0.71
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.12
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate?
The IUPAC name of (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate (CID 122706421) is (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate.
What is the SMILES notation for (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate?
The canonical SMILES for (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate is CCC(=O)/C=C(\[O-])C(=O)O.
What is the InChIKey of (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate?
The InChIKey is VHEINOKIVZLNRP-HYXAFXHYSA-M. The full InChI is InChI=1S/C6H8O4/c1-2-4(7)3-5(8)6(9)10/h3,8H,2H2,1H3,(H,9,10)/p-1/b5-3-.
What are the key properties of (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate?
(Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate has a molecular weight of 143.12 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-hydroxy-1,4-dioxohex-2-en-2-olate is sourced from PubChem (CID 122706421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).