2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate

C10H15F5O2 — CID 162194215

IUPAC2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
SMILESCCC(C)(C)COC(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2/c1-4-8(2,3)6-17-7(16)5-9(11,12)10(13,14)15/h4-6H2,1-3H3
InChIKeyAHRXEZOOEYFLQA-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.55
Rot. Bonds5

About 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate

2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate (PubChem CID 162194215) has the molecular formula C10H15F5O2 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate.

Molecular Properties

Compound Name2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
PubChem CID162194215
Molecular FormulaC10H15F5O2
Molecular Weight262.22 g/mol
Exact Mass262.10
IUPAC Name2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
SMILESCCC(C)(C)COC(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2/c1-4-8(2,3)6-17-7(16)5-9(11,12)10(13,14)15/h4-6H2,1-3H3
InChIKeyAHRXEZOOEYFLQA-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
2,2-dimethylbutyl 3-fluoropropanoate
CID 140839243
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030592
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
CID 89163980
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
CID 89030525
[3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88566362
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
2,2-dimethylbutyl (2S)-2-chloropropanoate
CID 167342652
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate?
The IUPAC name of 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate (CID 162194215) is 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate.
What is the SMILES notation for 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate?
The canonical SMILES for 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate is CCC(C)(C)COC(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate?
The InChIKey is AHRXEZOOEYFLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2/c1-4-8(2,3)6-17-7(16)5-9(11,12)10(13,14)15/h4-6H2,1-3H3.
What are the key properties of 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate?
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate has a molecular weight of 262.22 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate is sourced from PubChem (CID 162194215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).