bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate

C24H20F24O4 — CID 2736060

IUPACbis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1(C)C
InChIInChI=1S/C24H20F24O4/c1-13(2)8(9(49)51-6-15(29,30)19(37,38)23(45,46)21(41,42)17(33,34)10(25)26)4-5-14(13,3)12(50)52-7-16(31,32)20(39,40)24(47,48)22(43,44)18(35,36)11(27)28/h8,10-11H,4-7H2,1-3H3
InChIKeyVPEPXOMYWDUPOA-UHFFFAOYSA-N
MW828.37 g/mol
LogP9.40
Rot. Bonds16

About bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate

bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 2736060) has the molecular formula C24H20F24O4 and a molecular weight of 828.37 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID2736060
Molecular FormulaC24H20F24O4
Molecular Weight828.37 g/mol
Exact Mass828.10
IUPAC Namebis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1(C)C
InChIInChI=1S/C24H20F24O4/c1-13(2)8(9(49)51-6-15(29,30)19(37,38)23(45,46)21(41,42)17(33,34)10(25)26)4-5-14(13,3)12(50)52-7-16(31,32)20(39,40)24(47,48)22(43,44)18(35,36)11(27)28/h8,10-11H,4-7H2,1-3H3
InChIKeyVPEPXOMYWDUPOA-UHFFFAOYSA-N
XLogP9.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.37
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 2736060) is bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate is CC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1(C)C.
What is the InChIKey of bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is VPEPXOMYWDUPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F24O4/c1-13(2)8(9(49)51-6-15(29,30)19(37,38)23(45,46)21(41,42)17(33,34)10(25)26)4-5-14(13,3)12(50)52-7-16(31,32)20(39,40)24(47,48)22(43,44)18(35,36)11(27)28/h8,10-11H,4-7H2,1-3H3.
What are the key properties of bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 828.37 g/mol, XLogP of 9.40, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 2736060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).