(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate

C21H39F3O2 — CID 123951236

IUPAC(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(CC)(CC)CCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C21H39F3O2/c1-10-18(7,8)15-19(9,17(4,5)6)16(25)26-20(11-2,12-3)13-14-21(22,23)24/h10-15H2,1-9H3
InChIKeyOFCLYLACBCCFGG-UHFFFAOYSA-N
MW380.54 g/mol
LogP7.31
Rot. Bonds9

About (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate

(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate (PubChem CID 123951236) has the molecular formula C21H39F3O2 and a molecular weight of 380.54 g/mol. Its IUPAC name is (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate.

Molecular Properties

Compound Name(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate
PubChem CID123951236
Molecular FormulaC21H39F3O2
Molecular Weight380.54 g/mol
Exact Mass380.29
IUPAC Name(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(CC)(CC)CCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C21H39F3O2/c1-10-18(7,8)15-19(9,17(4,5)6)16(25)26-20(11-2,12-3)13-14-21(22,23)24/h10-15H2,1-9H3
InChIKeyOFCLYLACBCCFGG-UHFFFAOYSA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate with MolForge

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Related Compounds

[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
CID 90305078
3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
CID 146204225
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 88535293
[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89367169
[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 118450092
1,1,1-trifluoro-3,3-dimethylpentane
CID 21014884
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
3-ethylpentan-3-yl 4,4-dimethylhexanoate
CID 88590012
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
CID 53343094
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate?
The IUPAC name of (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate (CID 123951236) is (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate.
What is the SMILES notation for (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate?
The canonical SMILES for (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate is CCC(C)(C)CC(C)(C(=O)OC(CC)(CC)CCC(F)(F)F)C(C)(C)C.
What is the InChIKey of (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate?
The InChIKey is OFCLYLACBCCFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F3O2/c1-10-18(7,8)15-19(9,17(4,5)6)16(25)26-20(11-2,12-3)13-14-21(22,23)24/h10-15H2,1-9H3.
What are the key properties of (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate?
(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate has a molecular weight of 380.54 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate is sourced from PubChem (CID 123951236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).