[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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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).