3,6-dihydroxycyclohexa-2,4-dien-1-one

C6H6O3 — CID 53411212

IUPAC3,6-dihydroxycyclohexa-2,4-dien-1-one
SMILESO=C1C=C(O)C=CC1O
InChIInChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,5,7-8H
InChIKeyZSUPJEGILVCELX-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.07
Rot. Bonds

About 3,6-dihydroxycyclohexa-2,4-dien-1-one

3,6-dihydroxycyclohexa-2,4-dien-1-one (PubChem CID 53411212) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3,6-dihydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,6-dihydroxycyclohexa-2,4-dien-1-one
PubChem CID53411212
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name3,6-dihydroxycyclohexa-2,4-dien-1-one
SMILESO=C1C=C(O)C=CC1O
InChIInChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,5,7-8H
InChIKeyZSUPJEGILVCELX-UHFFFAOYSA-N
XLogP-0.07
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 ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexadienone, hydroxy-
CID 440554
6,6-Dihydroxycyclohexa-2,4-dien-1-one
CID 53763656
2-Hydroxy-5-carboxycyclohexa-3,5-di-enone
CID 67804061
6-Hydroxy-3-methylcyclohexa-2,4-dienone
CID 67988327
Ketocatechol
CID 101386046
6-Hydroxy-2-methylcyclohexa-2,4-dienone
CID 129662137
6-Hydroxy-4-methylcyclohexa-2,4-dienone
CID 129662148
Orcone
CID 129664774
Hydroxyketocatechol
CID 129689339
Xylonol
CID 129719603
3-Fluoro-6-hydroxycyclohexa-2,4-dien-1-one
CID 89656553
2-Fluoro-6-hydroxycyclohexa-2,4-dien-1-one
CID 149686875

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 3,6-dihydroxycyclohexa-2,4-dien-1-one (CID 53411212) is 3,6-dihydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,6-dihydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,6-dihydroxycyclohexa-2,4-dien-1-one is O=C1C=C(O)C=CC1O.
What is the InChIKey of 3,6-dihydroxycyclohexa-2,4-dien-1-one?
The InChIKey is ZSUPJEGILVCELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,5,7-8H.
What are the key properties of 3,6-dihydroxycyclohexa-2,4-dien-1-one?
3,6-dihydroxycyclohexa-2,4-dien-1-one has a molecular weight of 126.11 g/mol, XLogP of -0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 53411212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).