1,5,6-trihydroxyhexa-3,5-dien-2-one

C6H8O4 — CID 74388867

IUPAC1,5,6-trihydroxyhexa-3,5-dien-2-one
SMILESO=C(C=CC(O)=CO)CO
InChIInChI=1S/C6H8O4/c7-3-5(9)1-2-6(10)4-8/h1-3,7-9H,4H2
InChIKeyNZGYMRDDCOOVFX-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.06
Rot. Bonds3

About 1,5,6-trihydroxyhexa-3,5-dien-2-one

1,5,6-trihydroxyhexa-3,5-dien-2-one (PubChem CID 74388867) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 1,5,6-trihydroxyhexa-3,5-dien-2-one.

Molecular Properties

Compound Name1,5,6-trihydroxyhexa-3,5-dien-2-one
PubChem CID74388867
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name1,5,6-trihydroxyhexa-3,5-dien-2-one
SMILESO=C(C=CC(O)=CO)CO
InChIInChI=1S/C6H8O4/c7-3-5(9)1-2-6(10)4-8/h1-3,7-9H,4H2
InChIKeyNZGYMRDDCOOVFX-UHFFFAOYSA-N
XLogP0.06
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1,5,6-trihydroxyhexa-3,5-dien-2-one 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 1,5,6-trihydroxyhexa-3,5-dien-2-one?
The IUPAC name of 1,5,6-trihydroxyhexa-3,5-dien-2-one (CID 74388867) is 1,5,6-trihydroxyhexa-3,5-dien-2-one.
What is the SMILES notation for 1,5,6-trihydroxyhexa-3,5-dien-2-one?
The canonical SMILES for 1,5,6-trihydroxyhexa-3,5-dien-2-one is O=C(C=CC(O)=CO)CO.
What is the InChIKey of 1,5,6-trihydroxyhexa-3,5-dien-2-one?
The InChIKey is NZGYMRDDCOOVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c7-3-5(9)1-2-6(10)4-8/h1-3,7-9H,4H2.
What are the key properties of 1,5,6-trihydroxyhexa-3,5-dien-2-one?
1,5,6-trihydroxyhexa-3,5-dien-2-one has a molecular weight of 144.13 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trihydroxyhexa-3,5-dien-2-one is sourced from PubChem (CID 74388867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).