bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate

C22H22F14O4 — CID 168771505

IUPACbis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate
SMILESC=CCC[C@H]1[C@H](CCC=C)[C@H](C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)[C@@H]1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H22F14O4/c1-3-5-7-11-12(8-6-4-2)14(16(38)40-10-18(25,26)20(29,30)22(34,35)36)13(11)15(37)39-9-17(23,24)19(27,28)21(31,32)33/h3-4,11-14H,1-2,5-10H2/t11-,12-,13-,14+/m0/s1
InChIKeySOFREIQKPMLYJD-XDQVBPFNSA-N
MW616.39 g/mol
LogP7.15
Rot. Bonds14

About bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate

bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate (PubChem CID 168771505) has the molecular formula C22H22F14O4 and a molecular weight of 616.39 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate
PubChem CID168771505
Molecular FormulaC22H22F14O4
Molecular Weight616.39 g/mol
Exact Mass616.13
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate
SMILESC=CCC[C@H]1[C@H](CCC=C)[C@H](C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)[C@@H]1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H22F14O4/c1-3-5-7-11-12(8-6-4-2)14(16(38)40-10-18(25,26)20(29,30)22(34,35)36)13(11)15(37)39-9-17(23,24)19(27,28)21(31,32)33/h3-4,11-14H,1-2,5-10H2/t11-,12-,13-,14+/m0/s1
InChIKeySOFREIQKPMLYJD-XDQVBPFNSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.39
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate (CID 168771505) is bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate is C=CCC[C@H]1[C@H](CCC=C)[C@H](C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)[C@@H]1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate?
The InChIKey is SOFREIQKPMLYJD-XDQVBPFNSA-N. The full InChI is InChI=1S/C22H22F14O4/c1-3-5-7-11-12(8-6-4-2)14(16(38)40-10-18(25,26)20(29,30)22(34,35)36)13(11)15(37)39-9-17(23,24)19(27,28)21(31,32)33/h3-4,11-14H,1-2,5-10H2/t11-,12-,13-,14+/m0/s1.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate?
bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate has a molecular weight of 616.39 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 168771505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).