(2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate

C11H7F11O6 — CID 122609747

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
SMILESO=C(OCC1COC(=O)O1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F11O6/c12-7(13,3-27-5(23)25-1-4-2-26-6(24)28-4)8(14,15)9(16,17)10(18,19)11(20,21)22/h4H,1-3H2
InChIKeyBETNJUKXKWTSIV-UHFFFAOYSA-N
MW444.15 g/mol
LogP3.78
Rot. Bonds7

About (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate

(2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate (PubChem CID 122609747) has the molecular formula C11H7F11O6 and a molecular weight of 444.15 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
PubChem CID122609747
Molecular FormulaC11H7F11O6
Molecular Weight444.15 g/mol
Exact Mass444.01
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
SMILESO=C(OCC1COC(=O)O1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F11O6/c12-7(13,3-27-5(23)25-1-4-2-26-6(24)28-4)8(14,15)9(16,17)10(18,19)11(20,21)22/h4H,1-3H2
InChIKeyBETNJUKXKWTSIV-UHFFFAOYSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.15
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate (CID 122609747) is (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate is O=C(OCC1COC(=O)O1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The InChIKey is BETNJUKXKWTSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F11O6/c12-7(13,3-27-5(23)25-1-4-2-26-6(24)28-4)8(14,15)9(16,17)10(18,19)11(20,21)22/h4H,1-3H2.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate has a molecular weight of 444.15 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate is sourced from PubChem (CID 122609747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).