5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione

C9H12O4 — CID 90234974

IUPAC5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione
SMILESCOCCOC1CC(=O)C=CC1=O
InChIInChI=1S/C9H12O4/c1-12-4-5-13-9-6-7(10)2-3-8(9)11/h2-3,9H,4-6H2,1H3
InChIKeyLOFYPLZGGXSXEE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.12
Rot. Bonds4

About 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione

5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione (PubChem CID 90234974) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione
PubChem CID90234974
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione
SMILESCOCCOC1CC(=O)C=CC1=O
InChIInChI=1S/C9H12O4/c1-12-4-5-13-9-6-7(10)2-3-8(9)11/h2-3,9H,4-6H2,1H3
InChIKeyLOFYPLZGGXSXEE-UHFFFAOYSA-N
XLogP0.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione?
The IUPAC name of 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione (CID 90234974) is 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione is COCCOC1CC(=O)C=CC1=O.
What is the InChIKey of 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione?
The InChIKey is LOFYPLZGGXSXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-4-5-13-9-6-7(10)2-3-8(9)11/h2-3,9H,4-6H2,1H3.
What are the key properties of 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione?
5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione has a molecular weight of 184.19 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxy)cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 90234974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).