dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate

C13H11F13O4 — CID 15533907

IUPACdimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate
SMILESCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C13H11F13O4/c1-29-6(27)5(7(28)30-2)3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,3-4H2,1-2H3
InChIKeyLVYNMXGZSWLMOD-UHFFFAOYSA-N
MW478.20 g/mol
LogP4.47
Rot. Bonds9

About dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate

dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate (PubChem CID 15533907) has the molecular formula C13H11F13O4 and a molecular weight of 478.20 g/mol. Its IUPAC name is dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate
PubChem CID15533907
Molecular FormulaC13H11F13O4
Molecular Weight478.20 g/mol
Exact Mass478.04
IUPAC Namedimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate
SMILESCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C13H11F13O4/c1-29-6(27)5(7(28)30-2)3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,3-4H2,1-2H3
InChIKeyLVYNMXGZSWLMOD-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.20
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate?
The IUPAC name of dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate (CID 15533907) is dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate?
The canonical SMILES for dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate is COC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate?
The InChIKey is LVYNMXGZSWLMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O4/c1-29-6(27)5(7(28)30-2)3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate?
dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate has a molecular weight of 478.20 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate is sourced from PubChem (CID 15533907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).