2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione

C21H31F3O3 — CID 129252040

IUPAC2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCOCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C21H31F3O3/c1-15-16(2)20(26)18(17(3)19(15)25)12-10-8-6-4-5-7-9-11-13-27-14-21(22,23)24/h4-14H2,1-3H3
InChIKeyQGDLWQFFQHCHEJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.88
Rot. Bonds12

About 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 129252040) has the molecular formula C21H31F3O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID129252040
Molecular FormulaC21H31F3O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCOCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C21H31F3O3/c1-15-16(2)20(26)18(17(3)19(15)25)12-10-8-6-4-5-7-9-11-13-27-14-21(22,23)24/h4-14H2,1-3H3
InChIKeyQGDLWQFFQHCHEJ-UHFFFAOYSA-N
XLogP5.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.88
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 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione (CID 129252040) is 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCCCOCC(F)(F)F)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QGDLWQFFQHCHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O3/c1-15-16(2)20(26)18(17(3)19(15)25)12-10-8-6-4-5-7-9-11-13-27-14-21(22,23)24/h4-14H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 388.47 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129252040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).