5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C11H16O3 — CID 121223720

IUPAC5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=O)C(C)(C)C(=O)C1(C)C
InChIInChI=1S/C11H16O3/c1-10(2)7(12)6-8(14-5)11(3,4)9(10)13/h6H,1-5H3
InChIKeySPVWALZHVRDPJR-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds1

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

5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 121223720) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID121223720
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=O)C(C)(C)C(=O)C1(C)C
InChIInChI=1S/C11H16O3/c1-10(2)7(12)6-8(14-5)11(3,4)9(10)13/h6H,1-5H3
InChIKeySPVWALZHVRDPJR-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
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-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 121223720) is 5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is COC1=CC(=O)C(C)(C)C(=O)C1(C)C.
What is the InChIKey of 5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is SPVWALZHVRDPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)7(12)6-8(14-5)11(3,4)9(10)13/h6H,1-5H3.
What are the key properties of 5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 121223720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).