2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione

C17H23F3O3 — CID 166782173

IUPAC2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C)=C(CCCCCCCC(F)(F)F)C1=O
InChIInChI=1S/C17H23F3O3/c1-11-13(15(22)16(23-3)12(2)14(11)21)9-7-5-4-6-8-10-17(18,19)20/h4-10H2,1-3H3
InChIKeyYOLLACMJKJAFIM-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.67
Rot. Bonds8

About 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione

2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 166782173) has the molecular formula C17H23F3O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID166782173
Molecular FormulaC17H23F3O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C)=C(CCCCCCCC(F)(F)F)C1=O
InChIInChI=1S/C17H23F3O3/c1-11-13(15(22)16(23-3)12(2)14(11)21)9-7-5-4-6-8-10-17(18,19)20/h4-10H2,1-3H3
InChIKeyYOLLACMJKJAFIM-UHFFFAOYSA-N
XLogP4.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione (CID 166782173) is 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(C)=C(CCCCCCCC(F)(F)F)C1=O.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YOLLACMJKJAFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O3/c1-11-13(15(22)16(23-3)12(2)14(11)21)9-7-5-4-6-8-10-17(18,19)20/h4-10H2,1-3H3.
What are the key properties of 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione?
2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 332.36 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethyl-6-(8,8,8-trifluorooctyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 166782173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).