2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate

C11H15F5O4 — CID 87414406

IUPAC2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5O4/c1-4-9(2,3)7(17)19-5-6-20-8(18)10(12,13)11(14,15)16/h4-6H2,1-3H3
InChIKeyQCYYCJZLBOTDOP-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.71
Rot. Bonds6

About 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate

2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 87414406) has the molecular formula C11H15F5O4 and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
PubChem CID87414406
Molecular FormulaC11H15F5O4
Molecular Weight306.23 g/mol
Exact Mass306.09
IUPAC Name2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5O4/c1-4-9(2,3)7(17)19-5-6-20-8(18)10(12,13)11(14,15)16/h4-6H2,1-3H3
InChIKeyQCYYCJZLBOTDOP-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730729
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730617
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
CID 89254622
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate
CID 129190167
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate (CID 87414406) is 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is QCYYCJZLBOTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5O4/c1-4-9(2,3)7(17)19-5-6-20-8(18)10(12,13)11(14,15)16/h4-6H2,1-3H3.
What are the key properties of 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate?
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 306.23 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 87414406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).