1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate

C19H29F5O4 — CID 91736855

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C19H29F5O4/c1-2-3-4-5-6-7-8-9-10-11-14-27-16(25)12-13-17(26)28-15-18(20,21)19(22,23)24/h10-11H,2-9,12-15H2,1H3/b11-10+
InChIKeyCGFFMQLHRFUWQT-ZHACJKMWSA-N
MW416.43 g/mol
LogP5.75
Rot. Bonds15

About 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate

1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (PubChem CID 91736855) has the molecular formula C19H29F5O4 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
PubChem CID91736855
Molecular FormulaC19H29F5O4
Molecular Weight416.43 g/mol
Exact Mass416.20
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C19H29F5O4/c1-2-3-4-5-6-7-8-9-10-11-14-27-16(25)12-13-17(26)28-15-18(20,21)19(22,23)24/h10-11H,2-9,12-15H2,1H3/b11-10+
InChIKeyCGFFMQLHRFUWQT-ZHACJKMWSA-N
XLogP5.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (CID 91736855) is 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The InChIKey is CGFFMQLHRFUWQT-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H29F5O4/c1-2-3-4-5-6-7-8-9-10-11-14-27-16(25)12-13-17(26)28-15-18(20,21)19(22,23)24/h10-11H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate has a molecular weight of 416.43 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is sourced from PubChem (CID 91736855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).