2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione

C20H29F3O2 — CID 129252032

IUPAC2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C20H29F3O2/c1-14-15(2)19(25)17(16(3)18(14)24)12-10-8-6-4-5-7-9-11-13-20(21,22)23/h4-13H2,1-3H3
InChIKeyGYNNBZIKXUPLEJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP6.25
Rot. Bonds10

About 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 129252032) has the molecular formula C20H29F3O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID129252032
Molecular FormulaC20H29F3O2
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C20H29F3O2/c1-14-15(2)19(25)17(16(3)18(14)24)12-10-8-6-4-5-7-9-11-13-20(21,22)23/h4-13H2,1-3H3
InChIKeyGYNNBZIKXUPLEJ-UHFFFAOYSA-N
XLogP6.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 56.25
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'}

Analyze 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione (CID 129252032) is 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCCCC(F)(F)F)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GYNNBZIKXUPLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O2/c1-14-15(2)19(25)17(16(3)18(14)24)12-10-8-6-4-5-7-9-11-13-20(21,22)23/h4-13H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.44 g/mol, XLogP of 6.25, 10 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-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129252032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).