(2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate

C8H9O4- — CID 54750357

IUPAC(2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate
SMILESCC(=O)/C=C\C(C)=C(\[O-])C(=O)O
InChIInChI=1S/C8H10O4/c1-5(3-4-6(2)9)7(10)8(11)12/h3-4,10H,1-2H3,(H,11,12)/p-1/b4-3-,7-5+
InChIKeyKMEHUECHDKPAIO-QVXLNCAUSA-M
MW169.16 g/mol
LogP-0.15
Rot. Bonds3

About (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate

(2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate (PubChem CID 54750357) has the molecular formula C8H9O4- and a molecular weight of 169.16 g/mol. Its IUPAC name is (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate.

Molecular Properties

Compound Name(2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate
PubChem CID54750357
Molecular FormulaC8H9O4-
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Name(2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate
SMILESCC(=O)/C=C\C(C)=C(\[O-])C(=O)O
InChIInChI=1S/C8H10O4/c1-5(3-4-6(2)9)7(10)8(11)12/h3-4,10H,1-2H3,(H,11,12)/p-1/b4-3-,7-5+
InChIKeyKMEHUECHDKPAIO-QVXLNCAUSA-M
XLogP-0.15
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-3-methyl-1,6-dioxohepta-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-3-methyl-1,6-dioxohepta-2,4-dien-2-olate?
The IUPAC name of (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate (CID 54750357) is (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate.
What is the SMILES notation for (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate?
The canonical SMILES for (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate is CC(=O)/C=C\C(C)=C(\[O-])C(=O)O.
What is the InChIKey of (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate?
The InChIKey is KMEHUECHDKPAIO-QVXLNCAUSA-M. The full InChI is InChI=1S/C8H10O4/c1-5(3-4-6(2)9)7(10)8(11)12/h3-4,10H,1-2H3,(H,11,12)/p-1/b4-3-,7-5+.
What are the key properties of (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate?
(2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate has a molecular weight of 169.16 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-hydroxy-3-methyl-1,6-dioxohepta-2,4-dien-2-olate is sourced from PubChem (CID 54750357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).