[2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate

C16H29F3O4 — CID 122663945

IUPAC[2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)(OCOCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H29F3O4/c1-8-14(5,6)12(20)22-10-15(7,16(17,18)19)23-11-21-9-13(2,3)4/h8-11H2,1-7H3
InChIKeyUECWBVKBWAGAQD-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.32
Rot. Bonds8

About [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate

[2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate (PubChem CID 122663945) has the molecular formula C16H29F3O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate
PubChem CID122663945
Molecular FormulaC16H29F3O4
Molecular Weight342.40 g/mol
Exact Mass342.20
IUPAC Name[2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)(OCOCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H29F3O4/c1-8-14(5,6)12(20)22-10-15(7,16(17,18)19)23-11-21-9-13(2,3)4/h8-11H2,1-7H3
InChIKeyUECWBVKBWAGAQD-UHFFFAOYSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050
2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate
CID 58937694
[2-methyl-2-(2,2,2-trifluoroethylamino)propyl] 2,2-dimethylbutanoate
CID 121308748
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
(2-methyl-2-trimethylsilylpropyl) 2,2-dimethylbutanoate
CID 59893089
[1-(2,2-dimethylpropoxymethoxy)-4-[(2-methylpropan-2-yl)oxymethoxy]butan-2-yl] 2,2-dimethylbutanoate
CID 89309308
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
iodomethyl 2,2-dimethylbutanoate
CID 14459667

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate (CID 122663945) is [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C)(OCOCC(C)(C)C)C(F)(F)F.
What is the InChIKey of [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate?
The InChIKey is UECWBVKBWAGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O4/c1-8-14(5,6)12(20)22-10-15(7,16(17,18)19)23-11-21-9-13(2,3)4/h8-11H2,1-7H3.
What are the key properties of [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate?
[2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate has a molecular weight of 342.40 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 122663945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).