2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione

C19H27F3O3 — CID 129252021

IUPAC2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCOCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C19H27F3O3/c1-13-14(2)18(24)16(15(3)17(13)23)10-8-6-4-5-7-9-11-25-12-19(20,21)22/h4-12H2,1-3H3
InChIKeyRRSFJFGUQOAMDU-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.10
Rot. Bonds10

About 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 129252021) has the molecular formula C19H27F3O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID129252021
Molecular FormulaC19H27F3O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCOCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C19H27F3O3/c1-13-14(2)18(24)16(15(3)17(13)23)10-8-6-4-5-7-9-11-25-12-19(20,21)22/h4-12H2,1-3H3
InChIKeyRRSFJFGUQOAMDU-UHFFFAOYSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.10
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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Related Compounds

3-Tetradecyl-2-trifluoromethyl-5,6,7,8-tetrahydro-chromen-4-one
CID 2760563
2,2,2-Trifluoro-1-(2-methoxycyclohex-1-en-1-yl)ethan-1-one
CID 15183584
1-(2-Ethoxycyclopent-1-en-1-yl)-2,2,2-trifluoroethan-1-one
CID 45081049
3-Tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one
CID 134911711
2,3-Dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione
CID 138980396
2,2,2-Trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate
CID 162410667
Propan-2-yl 7-[2-(4,4-difluoro-3-oxononyl)-5-oxocyclopenten-1-yl]heptanoate
CID 90754310
Propan-2-yl 9-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]nonanoate
CID 91231526
Propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate
CID 91286510
2,3,5-Trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
CID 129251909
2,3,5-Trimethyl-6-(11,11,11-trifluoroundecyl)cyclohexa-2,5-diene-1,4-dione
CID 129252032
2,3,5-Trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
CID 129252040

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione (CID 129252021) is 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCOCC(F)(F)F)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RRSFJFGUQOAMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3/c1-13-14(2)18(24)16(15(3)17(13)23)10-8-6-4-5-7-9-11-25-12-19(20,21)22/h4-12H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 360.42 g/mol, XLogP of 5.10, 10 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-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129252021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).