cyclohexa-3,5-diene-1,1,3-triol

C6H8O3 — CID 20523645

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

About cyclohexa-3,5-diene-1,1,3-triol

cyclohexa-3,5-diene-1,1,3-triol (PubChem CID 20523645) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,1,3-triol.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,1,3-triol
PubChem CID20523645
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namecyclohexa-3,5-diene-1,1,3-triol
SMILESOC1=CC=CC(O)(O)C1
InChIInChI=1S/C6H8O3/c7-5-2-1-3-6(8,9)4-5/h1-3,7-9H,4H2
InChIKeyNILDTZMQIYKFEY-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-3,5-diene-1,1,3-triol?
The IUPAC name of cyclohexa-3,5-diene-1,1,3-triol (CID 20523645) is cyclohexa-3,5-diene-1,1,3-triol.
What is the SMILES notation for cyclohexa-3,5-diene-1,1,3-triol?
The canonical SMILES for cyclohexa-3,5-diene-1,1,3-triol is OC1=CC=CC(O)(O)C1.
What is the InChIKey of cyclohexa-3,5-diene-1,1,3-triol?
The InChIKey is NILDTZMQIYKFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-2-1-3-6(8,9)4-5/h1-3,7-9H,4H2.
What are the key properties of cyclohexa-3,5-diene-1,1,3-triol?
cyclohexa-3,5-diene-1,1,3-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-3,5-diene-1,1,3-triol is sourced from PubChem (CID 20523645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).