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

C12H11F11O5 — CID 11464944

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESCC1(C)OCC(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C12H11F11O5/c1-7(2)26-4-5(27-7)3-25-6(24)8(13,10(16,17)18)28-12(22,23)9(14,15)11(19,20)21/h5H,3-4H2,1-2H3
InChIKeyYAZFCLMUHVLMCM-UHFFFAOYSA-N
MW444.19 g/mol
LogP3.72
Rot. Bonds6

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 11464944) has the molecular formula C12H11F11O5 and a molecular weight of 444.19 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID11464944
Molecular FormulaC12H11F11O5
Molecular Weight444.19 g/mol
Exact Mass444.04
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESCC1(C)OCC(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C12H11F11O5/c1-7(2)26-4-5(27-7)3-25-6(24)8(13,10(16,17)18)28-12(22,23)9(14,15)11(19,20)21/h5H,3-4H2,1-2H3
InChIKeyYAZFCLMUHVLMCM-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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Related Compounds

Butan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 10120121
2-Methoxycarbonyl-4-methoxy-2,4-bis(trifluoromethyl)-1,3-dioxolan-5-one
CID 15175724
(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
Isopropyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705458
Methyl 3,4-O-isopropylidene-L-threonate, trifluoroacetate
CID 91692049
4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane, pentafluoropropionate
CID 91692052
Methyl 3,4-O-isopropylidene-L-threonate, pentafluoropropionate
CID 91692074
4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane, heptafluorobutyrate
CID 91692075
Methyl 3,4-O-isopropylidene-L-threonate, heptafluorobutyrate
CID 91692096
(5S)-5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 131860682
(2,4-Dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 11200516
Methyl 4-methyl-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 11492212

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 11464944) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is CC1(C)OCC(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is YAZFCLMUHVLMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F11O5/c1-7(2)26-4-5(27-7)3-25-6(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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
(2,2-dimethyl-1,3-dioxolan-4-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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 11464944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).