5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione

C10H16O3 — CID 89089608

IUPAC5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione
SMILESCOCCC1(C)CC(=O)CC(=O)C1
InChIInChI=1S/C10H16O3/c1-10(3-4-13-2)6-8(11)5-9(12)7-10/h3-7H2,1-2H3
InChIKeyCKRGXUXEPJPKTE-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.35
Rot. Bonds3

About 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione

5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione (PubChem CID 89089608) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione
PubChem CID89089608
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione
SMILESCOCCC1(C)CC(=O)CC(=O)C1
InChIInChI=1S/C10H16O3/c1-10(3-4-13-2)6-8(11)5-9(12)7-10/h3-7H2,1-2H3
InChIKeyCKRGXUXEPJPKTE-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione?
The IUPAC name of 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione (CID 89089608) is 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione?
The canonical SMILES for 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione is COCCC1(C)CC(=O)CC(=O)C1.
What is the InChIKey of 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione?
The InChIKey is CKRGXUXEPJPKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(3-4-13-2)6-8(11)5-9(12)7-10/h3-7H2,1-2H3.
What are the key properties of 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione?
5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione has a molecular weight of 184.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione is sourced from PubChem (CID 89089608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).