4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one

C10H5F13O3 — CID 130342560

IUPAC4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one
SMILESCC1OC(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F13O3/c1-2-3(26-4(24)25-2)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H,1H3
InChIKeyBXWGPLIKQXQFFH-UHFFFAOYSA-N
MW420.12 g/mol
LogP4.65
Rot. Bonds5

About 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one

4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one (PubChem CID 130342560) has the molecular formula C10H5F13O3 and a molecular weight of 420.12 g/mol. Its IUPAC name is 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one
PubChem CID130342560
Molecular FormulaC10H5F13O3
Molecular Weight420.12 g/mol
Exact Mass420.00
IUPAC Name4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one
SMILESCC1OC(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F13O3/c1-2-3(26-4(24)25-2)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H,1H3
InChIKeyBXWGPLIKQXQFFH-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one (CID 130342560) is 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one is CC1OC(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one?
The InChIKey is BXWGPLIKQXQFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F13O3/c1-2-3(26-4(24)25-2)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H,1H3.
What are the key properties of 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one?
4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one has a molecular weight of 420.12 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 130342560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).