2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione

C11H14O4 — CID 67082014

IUPAC2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=O)C(C(C)=O)C(=O)C1(C)C
InChIInChI=1S/C11H14O4/c1-6(12)9-7(13)5-8(15-4)11(2,3)10(9)14/h5,9H,1-4H3
InChIKeyYBDMYBRRDHTGGV-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.90
Rot. Bonds2

About 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione

2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione (PubChem CID 67082014) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione
PubChem CID67082014
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=O)C(C(C)=O)C(=O)C1(C)C
InChIInChI=1S/C11H14O4/c1-6(12)9-7(13)5-8(15-4)11(2,3)10(9)14/h5,9H,1-4H3
InChIKeyYBDMYBRRDHTGGV-UHFFFAOYSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.90
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-methoxy-6,6-dimethylcyclohex-4-ene-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-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione (CID 67082014) is 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione is COC1=CC(=O)C(C(C)=O)C(=O)C1(C)C.
What is the InChIKey of 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione?
The InChIKey is YBDMYBRRDHTGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-6(12)9-7(13)5-8(15-4)11(2,3)10(9)14/h5,9H,1-4H3.
What are the key properties of 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione?
2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione has a molecular weight of 210.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 67082014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).