2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione

C10H14O4 — CID 130348195

IUPAC2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione
SMILESCOCC1CC(=O)C(C(C)=O)C(=O)C1
InChIInChI=1S/C10H14O4/c1-6(11)10-8(12)3-7(5-14-2)4-9(10)13/h7,10H,3-5H2,1-2H3
InChIKeyGEPSUEWLOJGFQN-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.39
Rot. Bonds3

About 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione

2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione (PubChem CID 130348195) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione
PubChem CID130348195
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione
SMILESCOCC1CC(=O)C(C(C)=O)C(=O)C1
InChIInChI=1S/C10H14O4/c1-6(11)10-8(12)3-7(5-14-2)4-9(10)13/h7,10H,3-5H2,1-2H3
InChIKeyGEPSUEWLOJGFQN-UHFFFAOYSA-N
XLogP0.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione (CID 130348195) is 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione is COCC1CC(=O)C(C(C)=O)C(=O)C1.
What is the InChIKey of 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione?
The InChIKey is GEPSUEWLOJGFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(11)10-8(12)3-7(5-14-2)4-9(10)13/h7,10H,3-5H2,1-2H3.
What are the key properties of 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione?
2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione has a molecular weight of 198.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 130348195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).