(1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate

C5H5O3- — CID 101141300

IUPAC(1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate
SMILESO=C(/C=C/[O-])/C=C/O
InChIInChI=1S/C5H6O3/c6-3-1-5(8)2-4-7/h1-4,6-7H/p-1/b3-1+,4-2+
InChIKeyXIYFTKXPNAEZJA-ZPUQHVIOSA-M
MW113.09 g/mol
LogP-0.50
Rot. Bonds2

About (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate

(1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate (PubChem CID 101141300) has the molecular formula C5H5O3- and a molecular weight of 113.09 g/mol. Its IUPAC name is (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate.

Molecular Properties

Compound Name(1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate
PubChem CID101141300
Molecular FormulaC5H5O3-
Molecular Weight113.09 g/mol
Exact Mass113.02
IUPAC Name(1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate
SMILESO=C(/C=C/[O-])/C=C/O
InChIInChI=1S/C5H6O3/c6-3-1-5(8)2-4-7/h1-4,6-7H/p-1/b3-1+,4-2+
InChIKeyXIYFTKXPNAEZJA-ZPUQHVIOSA-M
XLogP-0.50
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.09
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'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 (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate?
The IUPAC name of (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate (CID 101141300) is (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate.
What is the SMILES notation for (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate?
The canonical SMILES for (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate is O=C(/C=C/[O-])/C=C/O.
What is the InChIKey of (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate?
The InChIKey is XIYFTKXPNAEZJA-ZPUQHVIOSA-M. The full InChI is InChI=1S/C5H6O3/c6-3-1-5(8)2-4-7/h1-4,6-7H/p-1/b3-1+,4-2+.
What are the key properties of (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate?
(1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate has a molecular weight of 113.09 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate is sourced from PubChem (CID 101141300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).