3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione

C7H6O4 — CID 141171076

IUPAC3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC=C(OCO)C1=O
InChIInChI=1S/C7H6O4/c8-4-11-6-3-1-2-5(9)7(6)10/h1-3,8H,4H2
InChIKeyFWKRVEHMLVSOKG-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.46
Rot. Bonds2

About 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione

3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione (PubChem CID 141171076) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione
PubChem CID141171076
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC=C(OCO)C1=O
InChIInChI=1S/C7H6O4/c8-4-11-6-3-1-2-5(9)7(6)10/h1-3,8H,4H2
InChIKeyFWKRVEHMLVSOKG-UHFFFAOYSA-N
XLogP-0.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione (CID 141171076) is 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione is O=C1C=CC=C(OCO)C1=O.
What is the InChIKey of 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is FWKRVEHMLVSOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-4-11-6-3-1-2-5(9)7(6)10/h1-3,8H,4H2.
What are the key properties of 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione?
3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 154.12 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethoxy)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 141171076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).