2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H13F7O4 — CID 91692075

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1(C)OCC(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C11H13F7O4/c1-8(2)21-5-6(22-8)3-4-20-7(19)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3
InChIKeyZZXJVQYHRYNXQA-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.90
Rot. Bonds5

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692075) has the molecular formula C11H13F7O4 and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692075
Molecular FormulaC11H13F7O4
Molecular Weight342.21 g/mol
Exact Mass342.07
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1(C)OCC(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C11H13F7O4/c1-8(2)21-5-6(22-8)3-4-20-7(19)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3
InChIKeyZZXJVQYHRYNXQA-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692075) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC1(C)OCC(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZZXJVQYHRYNXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F7O4/c1-8(2)21-5-6(22-8)3-4-20-7(19)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 342.21 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).