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

C11H9F11O5 — CID 58771225

IUPAC(2-methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESCC1(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)OCCO1
InChIInChI=1S/C11H9F11O5/c1-6(25-2-3-26-6)4-24-5(23)7(12,9(15,16)17)27-11(21,22)8(13,14)10(18,19)20/h2-4H2,1H3
InChIKeyXKGWVFRTIIKIQZ-UHFFFAOYSA-N
MW430.17 g/mol
LogP3.33
Rot. Bonds6

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

(2-methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 58771225) has the molecular formula C11H9F11O5 and a molecular weight of 430.17 g/mol. Its IUPAC name is (2-methyl-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-methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID58771225
Molecular FormulaC11H9F11O5
Molecular Weight430.17 g/mol
Exact Mass430.03
IUPAC Name(2-methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESCC1(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)OCCO1
InChIInChI=1S/C11H9F11O5/c1-6(25-2-3-26-6)4-24-5(23)7(12,9(15,16)17)27-11(21,22)8(13,14)10(18,19)20/h2-4H2,1H3
InChIKeyXKGWVFRTIIKIQZ-UHFFFAOYSA-N
XLogP3.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.17
LogP ≤ 53.33
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

Ethyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 12751209
Propyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 15938552
Butan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 10120121
Butyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 15938554
2-Methoxyethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 71673056
2-Methoxycarbonyl-4-methoxy-2,4-bis(trifluoromethyl)-1,3-dioxolan-5-one
CID 15175724
2,2-Bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 12419777
(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
(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
(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
Methyl 4-methyl-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 11492212

Frequently Asked Questions

What is the IUPAC name of (2-methyl-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-methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 58771225) is (2-methyl-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-methyl-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-methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is CC1(COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)OCCO1.
What is the InChIKey of (2-methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is XKGWVFRTIIKIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F11O5/c1-6(25-2-3-26-6)4-24-5(23)7(12,9(15,16)17)27-11(21,22)8(13,14)10(18,19)20/h2-4H2,1H3.
What are the key properties of (2-methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
(2-methyl-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 430.17 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-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 58771225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).