(2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate

C8H9O4- — CID 54675825

IUPAC(2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate
SMILESCCC(=O)/C=C\C=C(\[O-])C(=O)O
InChIInChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/p-1/b4-3-,7-5+
InChIKeyUYUFTVIQTSWWST-QVXLNCAUSA-M
MW169.16 g/mol
LogP-0.15
Rot. Bonds4

About (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate

(2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate (PubChem CID 54675825) has the molecular formula C8H9O4- and a molecular weight of 169.16 g/mol. Its IUPAC name is (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate.

Molecular Properties

Compound Name(2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate
PubChem CID54675825
Molecular FormulaC8H9O4-
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Name(2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate
SMILESCCC(=O)/C=C\C=C(\[O-])C(=O)O
InChIInChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/p-1/b4-3-,7-5+
InChIKeyUYUFTVIQTSWWST-QVXLNCAUSA-M
XLogP-0.15
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-0.15
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate?
The IUPAC name of (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate (CID 54675825) is (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate.
What is the SMILES notation for (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate?
The canonical SMILES for (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate is CCC(=O)/C=C\C=C(\[O-])C(=O)O.
What is the InChIKey of (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate?
The InChIKey is UYUFTVIQTSWWST-QVXLNCAUSA-M. The full InChI is InChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/p-1/b4-3-,7-5+.
What are the key properties of (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate?
(2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate has a molecular weight of 169.16 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-hydroxy-1,6-dioxoocta-2,4-dien-2-olate is sourced from PubChem (CID 54675825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).