4-methoxycyclohexane-1,2-dione

C7H10O3 — CID 91366124

IUPAC4-methoxycyclohexane-1,2-dione
SMILESCOC1CCC(=O)C(=O)C1
InChIInChI=1S/C7H10O3/c1-10-5-2-3-6(8)7(9)4-5/h5H,2-4H2,1H3
InChIKeyVTTPIIYKGSAHJS-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.32
Rot. Bonds1

About 4-methoxycyclohexane-1,2-dione

4-methoxycyclohexane-1,2-dione (PubChem CID 91366124) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4-methoxycyclohexane-1,2-dione.

Molecular Properties

Compound Name4-methoxycyclohexane-1,2-dione
PubChem CID91366124
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4-methoxycyclohexane-1,2-dione
SMILESCOC1CCC(=O)C(=O)C1
InChIInChI=1S/C7H10O3/c1-10-5-2-3-6(8)7(9)4-5/h5H,2-4H2,1H3
InChIKeyVTTPIIYKGSAHJS-UHFFFAOYSA-N
XLogP0.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohexane-1,2-dione?
The IUPAC name of 4-methoxycyclohexane-1,2-dione (CID 91366124) is 4-methoxycyclohexane-1,2-dione.
What is the SMILES notation for 4-methoxycyclohexane-1,2-dione?
The canonical SMILES for 4-methoxycyclohexane-1,2-dione is COC1CCC(=O)C(=O)C1.
What is the InChIKey of 4-methoxycyclohexane-1,2-dione?
The InChIKey is VTTPIIYKGSAHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-10-5-2-3-6(8)7(9)4-5/h5H,2-4H2,1H3.
What are the key properties of 4-methoxycyclohexane-1,2-dione?
4-methoxycyclohexane-1,2-dione has a molecular weight of 142.15 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohexane-1,2-dione is sourced from PubChem (CID 91366124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).