[3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate

C13H18F6O3 — CID 162610369

IUPAC[3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1OC(C(F)(F)F)(C(F)(F)F)CC1C
InChIInChI=1S/C13H18F6O3/c1-5-10(3,4)9(20)21-8-7(2)6-11(22-8,12(14,15)16)13(17,18)19/h7-8H,5-6H2,1-4H3
InChIKeyVKSWTVPZKVCORW-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.21
Rot. Bonds3

About [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate

[3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate (PubChem CID 162610369) has the molecular formula C13H18F6O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
PubChem CID162610369
Molecular FormulaC13H18F6O3
Molecular Weight336.27 g/mol
Exact Mass336.12
IUPAC Name[3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1OC(C(F)(F)F)(C(F)(F)F)CC1C
InChIInChI=1S/C13H18F6O3/c1-5-10(3,4)9(20)21-8-7(2)6-11(22-8,12(14,15)16)13(17,18)19/h7-8H,5-6H2,1-4H3
InChIKeyVKSWTVPZKVCORW-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58676266
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
CID 154612041
[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate
CID 91867225
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58455658
(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
CID 59815491
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
CID 91237394
fluoroethane;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;2,2,3,3-tetrafluoro-5-methyl-1-(trifluoromethyl)cyclohexan-1-ol
CID 91288338
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58391666
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate (CID 162610369) is [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1OC(C(F)(F)F)(C(F)(F)F)CC1C.
What is the InChIKey of [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is VKSWTVPZKVCORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O3/c1-5-10(3,4)9(20)21-8-7(2)6-11(22-8,12(14,15)16)13(17,18)19/h7-8H,5-6H2,1-4H3.
What are the key properties of [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
[3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 336.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 162610369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).