3-methoxycyclohexane-1,2,4,5-tetrone

C7H6O5 — CID 91277586

IUPAC3-methoxycyclohexane-1,2,4,5-tetrone
SMILESCOC1C(=O)C(=O)CC(=O)C1=O
InChIInChI=1S/C7H6O5/c1-12-7-5(10)3(8)2-4(9)6(7)11/h7H,2H2,1H3
InChIKeyUZSKLXRTKWHNHM-UHFFFAOYSA-N
MW170.12 g/mol
LogP-1.32
Rot. Bonds1

About 3-methoxycyclohexane-1,2,4,5-tetrone

3-methoxycyclohexane-1,2,4,5-tetrone (PubChem CID 91277586) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 3-methoxycyclohexane-1,2,4,5-tetrone.

Molecular Properties

Compound Name3-methoxycyclohexane-1,2,4,5-tetrone
PubChem CID91277586
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name3-methoxycyclohexane-1,2,4,5-tetrone
SMILESCOC1C(=O)C(=O)CC(=O)C1=O
InChIInChI=1S/C7H6O5/c1-12-7-5(10)3(8)2-4(9)6(7)11/h7H,2H2,1H3
InChIKeyUZSKLXRTKWHNHM-UHFFFAOYSA-N
XLogP-1.32
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

3,6-Dimethoxycyclohexane-1,2,4,5-tetrone
CID 54162183
2,5-Dimethoxy-1,4-cyclohexanedione
CID 167650073
5,6-Dimethoxycyclohexane-1,2,3,4-tetrone
CID 59805380
5-Methoxycyclohexane-1,3-dione
CID 139972394
2-Methoxycyclohexane-1,4-dione
CID 154370345
3-Hydroxycyclohexane-1,2,4,5-tetrone
CID 169747770
2,3,4,5,6-Pentaoxocyclohexan-1-olate
CID 102197482

Frequently Asked Questions

What is the IUPAC name of 3-methoxycyclohexane-1,2,4,5-tetrone?
The IUPAC name of 3-methoxycyclohexane-1,2,4,5-tetrone (CID 91277586) is 3-methoxycyclohexane-1,2,4,5-tetrone.
What is the SMILES notation for 3-methoxycyclohexane-1,2,4,5-tetrone?
The canonical SMILES for 3-methoxycyclohexane-1,2,4,5-tetrone is COC1C(=O)C(=O)CC(=O)C1=O.
What is the InChIKey of 3-methoxycyclohexane-1,2,4,5-tetrone?
The InChIKey is UZSKLXRTKWHNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c1-12-7-5(10)3(8)2-4(9)6(7)11/h7H,2H2,1H3.
What are the key properties of 3-methoxycyclohexane-1,2,4,5-tetrone?
3-methoxycyclohexane-1,2,4,5-tetrone has a molecular weight of 170.12 g/mol, XLogP of -1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycyclohexane-1,2,4,5-tetrone is sourced from PubChem (CID 91277586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).