bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate

C21H12F26O4 — CID 54006239

IUPACbis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F26O4/c1-5(9(49)51-7(3)11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47)4-8(48)50-6(2)10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44/h6-7H,1,4H2,2-3H3
InChIKeyKPBPZCSIAKHDPD-UHFFFAOYSA-N
MW822.27 g/mol
LogP9.27
Rot. Bonds15

About bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate

bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate (PubChem CID 54006239) has the molecular formula C21H12F26O4 and a molecular weight of 822.27 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
PubChem CID54006239
Molecular FormulaC21H12F26O4
Molecular Weight822.27 g/mol
Exact Mass822.03
IUPAC Namebis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F26O4/c1-5(9(49)51-7(3)11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47)4-8(48)50-6(2)10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44/h6-7H,1,4H2,2-3H3
InChIKeyKPBPZCSIAKHDPD-UHFFFAOYSA-N
XLogP9.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.27
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate (CID 54006239) is bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate is C=C(CC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate?
The InChIKey is KPBPZCSIAKHDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F26O4/c1-5(9(49)51-7(3)11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47)4-8(48)50-6(2)10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44/h6-7H,1,4H2,2-3H3.
What are the key properties of bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate?
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate has a molecular weight of 822.27 g/mol, XLogP of 9.27, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate is sourced from PubChem (CID 54006239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).