5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione

C17H22O3 — CID 71410244

IUPAC5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione
SMILESCOc1c(C)c(C)c(C)c(C)c1C1CC(=O)CC(=O)C1
InChIInChI=1S/C17H22O3/c1-9-10(2)12(4)17(20-5)16(11(9)3)13-6-14(18)8-15(19)7-13/h13H,6-8H2,1-5H3
InChIKeyVTSBETLEERUNIM-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.33
Rot. Bonds2

About 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione

5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione (PubChem CID 71410244) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione
PubChem CID71410244
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione
SMILESCOc1c(C)c(C)c(C)c(C)c1C1CC(=O)CC(=O)C1
InChIInChI=1S/C17H22O3/c1-9-10(2)12(4)17(20-5)16(11(9)3)13-6-14(18)8-15(19)7-13/h13H,6-8H2,1-5H3
InChIKeyVTSBETLEERUNIM-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.33
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-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione (CID 71410244) is 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione is COc1c(C)c(C)c(C)c(C)c1C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione?
The InChIKey is VTSBETLEERUNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-9-10(2)12(4)17(20-5)16(11(9)3)13-6-14(18)8-15(19)7-13/h13H,6-8H2,1-5H3.
What are the key properties of 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione?
5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione has a molecular weight of 274.36 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 71410244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).