4,4-dihydroxycyclohexa-2,5-dien-1-one

C6H6O3 — CID 23174749

IUPAC4,4-dihydroxycyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(O)(O)C=C1
InChIInChI=1S/C6H6O3/c7-5-1-3-6(8,9)4-2-5/h1-4,8-9H
InChIKeyVMXFSGYEIOSBMM-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.64
Rot. Bonds

About 4,4-dihydroxycyclohexa-2,5-dien-1-one

4,4-dihydroxycyclohexa-2,5-dien-1-one (PubChem CID 23174749) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 4,4-dihydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4,4-dihydroxycyclohexa-2,5-dien-1-one
PubChem CID23174749
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name4,4-dihydroxycyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(O)(O)C=C1
InChIInChI=1S/C6H6O3/c7-5-1-3-6(8,9)4-2-5/h1-4,8-9H
InChIKeyVMXFSGYEIOSBMM-UHFFFAOYSA-N
XLogP-0.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
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 4,4-dihydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4,4-dihydroxycyclohexa-2,5-dien-1-one (CID 23174749) is 4,4-dihydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4,4-dihydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4,4-dihydroxycyclohexa-2,5-dien-1-one is O=C1C=CC(O)(O)C=C1.
What is the InChIKey of 4,4-dihydroxycyclohexa-2,5-dien-1-one?
The InChIKey is VMXFSGYEIOSBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-5-1-3-6(8,9)4-2-5/h1-4,8-9H.
What are the key properties of 4,4-dihydroxycyclohexa-2,5-dien-1-one?
4,4-dihydroxycyclohexa-2,5-dien-1-one has a molecular weight of 126.11 g/mol, XLogP of -0.64, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 23174749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).