2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate

C15H22F6O6 — CID 58781695

IUPAC2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate
SMILESCCC(C)OCCOC(=O)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O6/c1-6-9(2)24-7-8-25-10(22)13(14(16,17)18,15(19,20)21)27-11(23)26-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyNSFGIGMUWTYEPA-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.16
Rot. Bonds7

About 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate

2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate (PubChem CID 58781695) has the molecular formula C15H22F6O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate
PubChem CID58781695
Molecular FormulaC15H22F6O6
Molecular Weight412.32 g/mol
Exact Mass412.13
IUPAC Name2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate
SMILESCCC(C)OCCOC(=O)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O6/c1-6-9(2)24-7-8-25-10(22)13(14(16,17)18,15(19,20)21)27-11(23)26-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyNSFGIGMUWTYEPA-UHFFFAOYSA-N
XLogP4.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Butan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 10120121
(2,4-Dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 21133314
Dipropylene glycol mono-tert-butyl ether, pentafluoropropionate
CID 91733460
(2,4-Dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 11200516
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 11464944
(2,4-Dimethyl-1,3-dioxolan-2-yl)methyl 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 12151606
Methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate
CID 19001124
(3,3,3-Trifluoro-2,2-dipropoxypropanoyl) 3,3,3-trifluoro-2,2-dipropoxypropaneperoxoate
CID 20193314
2,2-Dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate
CID 20733514
(2-Methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate
CID 20733516
[2-Methyl-4-[2-(2-methylpropoxy)ethoxymethyl]-1,3-dioxolan-2-yl]methyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 57972480
Methyl 2-[2-(2,2-dimethylpropoxy)-3,3,3-trifluoro-2-methylpropoxy]-3,3,3-trifluoro-2-methylpropanoate
CID 58140414

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate (CID 58781695) is 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate is CCC(C)OCCOC(=O)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate?
The InChIKey is NSFGIGMUWTYEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O6/c1-6-9(2)24-7-8-25-10(22)13(14(16,17)18,15(19,20)21)27-11(23)26-12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate?
2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate has a molecular weight of 412.32 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 58781695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).