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

C15H9F13O2 — CID 11677106

IUPAC2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(C)C1=O
InChIInChI=1S/C15H9F13O2/c1-4-5(2)9(30)7(6(3)8(4)29)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3H3
InChIKeyQQAZYIDOEQZNGF-UHFFFAOYSA-N
MW468.21 g/mol
LogP5.53
Rot. Bonds5

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

2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11677106) has the molecular formula C15H9F13O2 and a molecular weight of 468.21 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID11677106
Molecular FormulaC15H9F13O2
Molecular Weight468.21 g/mol
Exact Mass468.04
IUPAC Name2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(C)C1=O
InChIInChI=1S/C15H9F13O2/c1-4-5(2)9(30)7(6(3)8(4)29)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3H3
InChIKeyQQAZYIDOEQZNGF-UHFFFAOYSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.21
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione (CID 11677106) is 2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QQAZYIDOEQZNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F13O2/c1-4-5(2)9(30)7(6(3)8(4)29)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 468.21 g/mol, XLogP of 5.53, 5 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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11677106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).