2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate

C17H24F6O5 — CID 89254618

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)CC(F)(F)CC(F)(F)C(C)=O
InChIInChI=1S/C17H24F6O5/c1-5-14(3,4)13(26)28-7-6-27-12(25)8-15(18,19)9-16(20,21)10-17(22,23)11(2)24/h5-10H2,1-4H3
InChIKeyQZHQOSFYQLHKNA-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.17
Rot. Bonds12

About 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate

2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate (PubChem CID 89254618) has the molecular formula C17H24F6O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate
PubChem CID89254618
Molecular FormulaC17H24F6O5
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)CC(F)(F)CC(F)(F)C(C)=O
InChIInChI=1S/C17H24F6O5/c1-5-14(3,4)13(26)28-7-6-27-12(25)8-15(18,19)9-16(20,21)10-17(22,23)11(2)24/h5-10H2,1-4H3
InChIKeyQZHQOSFYQLHKNA-UHFFFAOYSA-N
XLogP4.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158595260
1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane
CID 161331937
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
CID 59853365
CID 59853365
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
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
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
CID 89254622

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate (CID 89254618) is 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate is CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)CC(F)(F)CC(F)(F)C(C)=O.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate?
The InChIKey is QZHQOSFYQLHKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O5/c1-5-14(3,4)13(26)28-7-6-27-12(25)8-15(18,19)9-16(20,21)10-17(22,23)11(2)24/h5-10H2,1-4H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate?
2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate has a molecular weight of 422.36 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate is sourced from PubChem (CID 89254618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).