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

C23H18F26O4 — CID 15533905

IUPACdiethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate
SMILESCCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C23H18F26O4/c1-3-52-9(50)11(10(51)53-4-2,5-7-12(24,25)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)46)6-8-13(26,27)15(30,31)17(34,35)19(38,39)21(42,43)23(47,48)49/h3-8H2,1-2H3
InChIKeyPQQFCUIEFJGGQA-UHFFFAOYSA-N
MW852.34 g/mol
LogP10.14
Rot. Bonds18

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

diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate (PubChem CID 15533905) has the molecular formula C23H18F26O4 and a molecular weight of 852.34 g/mol. Its IUPAC name is diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate
PubChem CID15533905
Molecular FormulaC23H18F26O4
Molecular Weight852.34 g/mol
Exact Mass852.08
IUPAC Namediethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate
SMILESCCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C23H18F26O4/c1-3-52-9(50)11(10(51)53-4-2,5-7-12(24,25)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)46)6-8-13(26,27)15(30,31)17(34,35)19(38,39)21(42,43)23(47,48)49/h3-8H2,1-2H3
InChIKeyPQQFCUIEFJGGQA-UHFFFAOYSA-N
XLogP10.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.34
LogP ≤ 510.14
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 diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate?
The IUPAC name of diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate (CID 15533905) is diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate?
The canonical SMILES for diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate is CCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate?
The InChIKey is PQQFCUIEFJGGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F26O4/c1-3-52-9(50)11(10(51)53-4-2,5-7-12(24,25)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)46)6-8-13(26,27)15(30,31)17(34,35)19(38,39)21(42,43)23(47,48)49/h3-8H2,1-2H3.
What are the key properties of diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate?
diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate has a molecular weight of 852.34 g/mol, XLogP of 10.14, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate is sourced from PubChem (CID 15533905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).