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

C18H25F3O2 — CID 129251909

IUPAC2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C18H25F3O2/c1-12-13(2)17(23)15(14(3)16(12)22)10-8-6-4-5-7-9-11-18(19,20)21/h4-11H2,1-3H3
InChIKeyUJWLECYPGYVGLY-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.47
Rot. Bonds8

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

2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 129251909) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID129251909
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C18H25F3O2/c1-12-13(2)17(23)15(14(3)16(12)22)10-8-6-4-5-7-9-11-18(19,20)21/h4-11H2,1-3H3
InChIKeyUJWLECYPGYVGLY-UHFFFAOYSA-N
XLogP5.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione (CID 129251909) is 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UJWLECYPGYVGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-12-13(2)17(23)15(14(3)16(12)22)10-8-6-4-5-7-9-11-18(19,20)21/h4-11H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 330.39 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129251909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).