[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate

C21H37F3O4 — CID 89367169

IUPAC[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
SMILESCCC(CC)(CC(=O)OCC(F)(F)F)OC(=O)C(C)(CC(C)C)C(C)(C)CC
InChIInChI=1S/C21H37F3O4/c1-9-18(6,7)19(8,12-15(4)5)17(26)28-20(10-2,11-3)13-16(25)27-14-21(22,23)24/h15H,9-14H2,1-8H3
InChIKeyZMNINHSMXBMOQN-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.07
Rot. Bonds11

About [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate

[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate (PubChem CID 89367169) has the molecular formula C21H37F3O4 and a molecular weight of 410.52 g/mol. Its IUPAC name is [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate.

Molecular Properties

Compound Name[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
PubChem CID89367169
Molecular FormulaC21H37F3O4
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Name[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
SMILESCCC(CC)(CC(=O)OCC(F)(F)F)OC(=O)C(C)(CC(C)C)C(C)(C)CC
InChIInChI=1S/C21H37F3O4/c1-9-18(6,7)19(8,12-15(4)5)17(26)28-20(10-2,11-3)13-16(25)27-14-21(22,23)24/h15H,9-14H2,1-8H3
InChIKeyZMNINHSMXBMOQN-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate with MolForge

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Related Compounds

tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
CID 89030525
2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate
CID 162556253
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030592
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate
CID 90191133
(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate
CID 123951236
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
cyclohexyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 71201522

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate?
The IUPAC name of [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate (CID 89367169) is [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate.
What is the SMILES notation for [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate?
The canonical SMILES for [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate is CCC(CC)(CC(=O)OCC(F)(F)F)OC(=O)C(C)(CC(C)C)C(C)(C)CC.
What is the InChIKey of [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate?
The InChIKey is ZMNINHSMXBMOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O4/c1-9-18(6,7)19(8,12-15(4)5)17(26)28-20(10-2,11-3)13-16(25)27-14-21(22,23)24/h15H,9-14H2,1-8H3.
What are the key properties of [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate?
[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate has a molecular weight of 410.52 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate is sourced from PubChem (CID 89367169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).