3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate

C15H24F4O4 — CID 121403017

IUPAC3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate
SMILESCCC(=O)OCC(C)(CC)C(=O)OCCC(F)(F)CC(C)(F)F
InChIInChI=1S/C15H24F4O4/c1-5-11(20)23-10-13(3,6-2)12(21)22-8-7-15(18,19)9-14(4,16)17/h5-10H2,1-4H3
InChIKeySHHSBJCFXMUASX-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.97
Rot. Bonds10

About 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate

3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate (PubChem CID 121403017) has the molecular formula C15H24F4O4 and a molecular weight of 344.35 g/mol. Its IUPAC name is 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate.

Molecular Properties

Compound Name3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate
PubChem CID121403017
Molecular FormulaC15H24F4O4
Molecular Weight344.35 g/mol
Exact Mass344.16
IUPAC Name3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate
SMILESCCC(=O)OCC(C)(CC)C(=O)OCCC(F)(F)CC(C)(F)F
InChIInChI=1S/C15H24F4O4/c1-5-11(20)23-10-13(3,6-2)12(21)22-8-7-15(18,19)9-14(4,16)17/h5-10H2,1-4H3
InChIKeySHHSBJCFXMUASX-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate
CID 91127722
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
CID 146204225
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
bis(3-ethoxy-2-(ethoxymethyl)-2-methylpropanoic acid);2-[3-[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxy-2-[[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 2-[[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylbutanoate;2-[2-[[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxymethyl]-3-[2-(ethoxymethyl)-3-methoxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethyl 2-[[3-ethoxy-2-(ethoxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylbutanoate;2-propanoyloxyethyl propanoate
CID 91415952
4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate
CID 157498736
2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 163957916
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(1,1,1-trifluoropropan-2-yl) propanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,3-trifluoropropyl) propanedioate
CID 123304817
2,2,2-triaminoethyl propanoate
CID 163440168
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate?
The IUPAC name of 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate (CID 121403017) is 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate.
What is the SMILES notation for 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate?
The canonical SMILES for 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate is CCC(=O)OCC(C)(CC)C(=O)OCCC(F)(F)CC(C)(F)F.
What is the InChIKey of 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate?
The InChIKey is SHHSBJCFXMUASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F4O4/c1-5-11(20)23-10-13(3,6-2)12(21)22-8-7-15(18,19)9-14(4,16)17/h5-10H2,1-4H3.
What are the key properties of 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate?
3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate has a molecular weight of 344.35 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate is sourced from PubChem (CID 121403017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).