6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one

C7H8O4 — CID 141040276

IUPAC6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(O)(O)C(=O)C=C1
InChIInChI=1S/C7H8O4/c1-11-5-2-3-6(8)7(9,10)4-5/h2-4,9-10H,1H3
InChIKeyUFQLAVLYJAXZIQ-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.66
Rot. Bonds1

About 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one

6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one (PubChem CID 141040276) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one
PubChem CID141040276
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(O)(O)C(=O)C=C1
InChIInChI=1S/C7H8O4/c1-11-5-2-3-6(8)7(9,10)4-5/h2-4,9-10H,1H3
InChIKeyUFQLAVLYJAXZIQ-UHFFFAOYSA-N
XLogP-0.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one (CID 141040276) is 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one is COC1=CC(O)(O)C(=O)C=C1.
What is the InChIKey of 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is UFQLAVLYJAXZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-11-5-2-3-6(8)7(9,10)4-5/h2-4,9-10H,1H3.
What are the key properties of 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one?
6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 156.14 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141040276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).