[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate

C19H33F3O4 — CID 89030525

IUPAC[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC(C)(C)CC(=O)OCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C19H33F3O4/c1-9-17(5,6)10-13(16(2,3)4)15(24)26-18(7,8)11-14(23)25-12-19(20,21)22/h13H,9-12H2,1-8H3
InChIKeySSPWHWOVFWXACF-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.29
Rot. Bonds8

About [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate

[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate (PubChem CID 89030525) has the molecular formula C19H33F3O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate.

Molecular Properties

Compound Name[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
PubChem CID89030525
Molecular FormulaC19H33F3O4
Molecular Weight382.46 g/mol
Exact Mass382.23
IUPAC Name[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC(C)(C)CC(=O)OCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C19H33F3O4/c1-9-17(5,6)10-13(16(2,3)4)15(24)26-18(7,8)11-14(23)25-12-19(20,21)22/h13H,9-12H2,1-8H3
InChIKeySSPWHWOVFWXACF-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate with MolForge

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Related Compounds

[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
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
propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
CID 89367103
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89367169
[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate
CID 87167120
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
CID 123892325
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
2,2,2-trifluoroethyl N-(2,2-dimethylbutyl)carbamate
CID 103465110
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate
CID 90191133

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate?
The IUPAC name of [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate (CID 89030525) is [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate.
What is the SMILES notation for [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate?
The canonical SMILES for [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate is CCC(C)(C)CC(C(=O)OC(C)(C)CC(=O)OCC(F)(F)F)C(C)(C)C.
What is the InChIKey of [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate?
The InChIKey is SSPWHWOVFWXACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O4/c1-9-17(5,6)10-13(16(2,3)4)15(24)26-18(7,8)11-14(23)25-12-19(20,21)22/h13H,9-12H2,1-8H3.
What are the key properties of [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate?
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate has a molecular weight of 382.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate is sourced from PubChem (CID 89030525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).