2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione

C18H25F3O3 — CID 166782175

IUPAC2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C)=C(CCCCCCCCC(F)(F)F)C1=O
InChIInChI=1S/C18H25F3O3/c1-12-14(16(23)17(24-3)13(2)15(12)22)10-8-6-4-5-7-9-11-18(19,20)21/h4-11H2,1-3H3
InChIKeySEXIVXPKBQZDBH-UHFFFAOYSA-N
MW346.39 g/mol
LogP5.06
Rot. Bonds9

About 2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione

2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 166782175) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID166782175
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C)=C(CCCCCCCCC(F)(F)F)C1=O
InChIInChI=1S/C18H25F3O3/c1-12-14(16(23)17(24-3)13(2)15(12)22)10-8-6-4-5-7-9-11-18(19,20)21/h4-11H2,1-3H3
InChIKeySEXIVXPKBQZDBH-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.06
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-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione (CID 166782175) is 2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(C)=C(CCCCCCCCC(F)(F)F)C1=O.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SEXIVXPKBQZDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-12-14(16(23)17(24-3)13(2)15(12)22)10-8-6-4-5-7-9-11-18(19,20)21/h4-11H2,1-3H3.
What are the key properties of 2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
2-methoxy-3,5-dimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 346.39 g/mol, XLogP of 5.06, 9 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-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 166782175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).