cyclohexa-2,4-diene-1,1,4-triol

C6H8O3 — CID 22644296

IUPACcyclohexa-2,4-diene-1,1,4-triol
SMILESOC1=CCC(O)(O)C=C1
InChIInChI=1S/C6H8O3/c7-5-1-3-6(8,9)4-2-5/h1-3,7-9H,4H2
InChIKeyCQSSQGYZDLEMIF-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.07
Rot. Bonds

About cyclohexa-2,4-diene-1,1,4-triol

cyclohexa-2,4-diene-1,1,4-triol (PubChem CID 22644296) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is cyclohexa-2,4-diene-1,1,4-triol.

Molecular Properties

Compound Namecyclohexa-2,4-diene-1,1,4-triol
PubChem CID22644296
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namecyclohexa-2,4-diene-1,1,4-triol
SMILESOC1=CCC(O)(O)C=C1
InChIInChI=1S/C6H8O3/c7-5-1-3-6(8,9)4-2-5/h1-3,7-9H,4H2
InChIKeyCQSSQGYZDLEMIF-UHFFFAOYSA-N
XLogP0.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-diene-1,1,4-triol?
The IUPAC name of cyclohexa-2,4-diene-1,1,4-triol (CID 22644296) is cyclohexa-2,4-diene-1,1,4-triol.
What is the SMILES notation for cyclohexa-2,4-diene-1,1,4-triol?
The canonical SMILES for cyclohexa-2,4-diene-1,1,4-triol is OC1=CCC(O)(O)C=C1.
What is the InChIKey of cyclohexa-2,4-diene-1,1,4-triol?
The InChIKey is CQSSQGYZDLEMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-1-3-6(8,9)4-2-5/h1-3,7-9H,4H2.
What are the key properties of cyclohexa-2,4-diene-1,1,4-triol?
cyclohexa-2,4-diene-1,1,4-triol has a molecular weight of 128.13 g/mol, XLogP of 0.07, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-diene-1,1,4-triol is sourced from PubChem (CID 22644296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).