cyclohexa-2,4-diene-1,1-diol

C6H8O2 — CID 22644297

IUPACcyclohexa-2,4-diene-1,1-diol
SMILESOC1(O)C=CC=CC1
InChIInChI=1S/C6H8O2/c7-6(8)4-2-1-3-5-6/h1-4,7-8H,5H2
InChIKeyQPBQEXGQGCAOKS-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.18
Rot. Bonds

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

cyclohexa-2,4-diene-1,1-diol (PubChem CID 22644297) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Namecyclohexa-2,4-diene-1,1-diol
PubChem CID22644297
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namecyclohexa-2,4-diene-1,1-diol
SMILESOC1(O)C=CC=CC1
InChIInChI=1S/C6H8O2/c7-6(8)4-2-1-3-5-6/h1-4,7-8H,5H2
InChIKeyQPBQEXGQGCAOKS-UHFFFAOYSA-N
XLogP0.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-diol?
The IUPAC name of cyclohexa-2,4-diene-1,1-diol (CID 22644297) is cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for cyclohexa-2,4-diene-1,1-diol is OC1(O)C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-diene-1,1-diol?
The InChIKey is QPBQEXGQGCAOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-6(8)4-2-1-3-5-6/h1-4,7-8H,5H2.
What are the key properties of cyclohexa-2,4-diene-1,1-diol?
cyclohexa-2,4-diene-1,1-diol has a molecular weight of 112.13 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 22644297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).