[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C12H13F7O6 — CID 91692096

IUPAC[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOC(=O)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1COC(C)(C)O1
InChIInChI=1S/C12H13F7O6/c1-9(2)23-4-5(25-9)6(7(20)22-3)24-8(21)10(13,14)11(15,16)12(17,18)19/h5-6H,4H2,1-3H3
InChIKeyAFSJEBKYKZHXGI-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.06
Rot. Bonds5

About [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692096) has the molecular formula C12H13F7O6 and a molecular weight of 386.22 g/mol. Its IUPAC name is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692096
Molecular FormulaC12H13F7O6
Molecular Weight386.22 g/mol
Exact Mass386.06
IUPAC Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOC(=O)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1COC(C)(C)O1
InChIInChI=1S/C12H13F7O6/c1-9(2)23-4-5(25-9)6(7(20)22-3)24-8(21)10(13,14)11(15,16)12(17,18)19/h5-6H,4H2,1-3H3
InChIKeyAFSJEBKYKZHXGI-UHFFFAOYSA-N
XLogP2.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692096) is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate is COC(=O)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1COC(C)(C)O1.
What is the InChIKey of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is AFSJEBKYKZHXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F7O6/c1-9(2)23-4-5(25-9)6(7(20)22-3)24-8(21)10(13,14)11(15,16)12(17,18)19/h5-6H,4H2,1-3H3.
What are the key properties of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 386.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).