(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C12H11F11O5 — CID 21133314

IUPAC(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESCC1COC(C)(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C12H11F11O5/c1-5-3-26-7(2,27-5)4-25-6(24)8(13,10(16,17)18)28-12(22,23)9(14,15)11(19,20)21/h5H,3-4H2,1-2H3
InChIKeyZJXZYQLDEOVVTN-UHFFFAOYSA-N
MW444.19 g/mol
LogP3.72
Rot. Bonds6

About (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 21133314) has the molecular formula C12H11F11O5 and a molecular weight of 444.19 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID21133314
Molecular FormulaC12H11F11O5
Molecular Weight444.19 g/mol
Exact Mass444.04
IUPAC Name(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESCC1COC(C)(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C12H11F11O5/c1-5-3-26-7(2,27-5)4-25-6(24)8(13,10(16,17)18)28-12(22,23)9(14,15)11(19,20)21/h5H,3-4H2,1-2H3
InChIKeyZJXZYQLDEOVVTN-UHFFFAOYSA-N
XLogP3.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.19
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The IUPAC name of (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 21133314) is (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.
What is the SMILES notation for (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The canonical SMILES for (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is CC1COC(C)(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)O1.
What is the InChIKey of (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is ZJXZYQLDEOVVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F11O5/c1-5-3-26-7(2,27-5)4-25-6(24)8(13,10(16,17)18)28-12(22,23)9(14,15)11(19,20)21/h5H,3-4H2,1-2H3.
What are the key properties of (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 444.19 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 21133314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).