3,6-dimethoxycyclohexane-1,2,4,5-tetrone

C8H8O6 — CID 54162183

IUPAC3,6-dimethoxycyclohexane-1,2,4,5-tetrone
SMILESCOC1C(=O)C(=O)C(OC)C(=O)C1=O
InChIInChI=1S/C8H8O6/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h7-8H,1-2H3
InChIKeyOPEVYIVYJAXJNW-UHFFFAOYSA-N
MW200.15 g/mol
LogP-1.69
Rot. Bonds2

About 3,6-dimethoxycyclohexane-1,2,4,5-tetrone

3,6-dimethoxycyclohexane-1,2,4,5-tetrone (PubChem CID 54162183) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 3,6-dimethoxycyclohexane-1,2,4,5-tetrone.

Molecular Properties

Compound Name3,6-dimethoxycyclohexane-1,2,4,5-tetrone
PubChem CID54162183
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name3,6-dimethoxycyclohexane-1,2,4,5-tetrone
SMILESCOC1C(=O)C(=O)C(OC)C(=O)C1=O
InChIInChI=1S/C8H8O6/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h7-8H,1-2H3
InChIKeyOPEVYIVYJAXJNW-UHFFFAOYSA-N
XLogP-1.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxycyclohexane-1,2,4,5-tetrone?
The IUPAC name of 3,6-dimethoxycyclohexane-1,2,4,5-tetrone (CID 54162183) is 3,6-dimethoxycyclohexane-1,2,4,5-tetrone.
What is the SMILES notation for 3,6-dimethoxycyclohexane-1,2,4,5-tetrone?
The canonical SMILES for 3,6-dimethoxycyclohexane-1,2,4,5-tetrone is COC1C(=O)C(=O)C(OC)C(=O)C1=O.
What is the InChIKey of 3,6-dimethoxycyclohexane-1,2,4,5-tetrone?
The InChIKey is OPEVYIVYJAXJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h7-8H,1-2H3.
What are the key properties of 3,6-dimethoxycyclohexane-1,2,4,5-tetrone?
3,6-dimethoxycyclohexane-1,2,4,5-tetrone has a molecular weight of 200.15 g/mol, XLogP of -1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxycyclohexane-1,2,4,5-tetrone is sourced from PubChem (CID 54162183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).