1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C20H32F4O4 — CID 91736585

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C20H32F4O4/c1-2-3-4-5-6-7-8-9-10-11-15-27-17(25)13-12-14-18(26)28-16-20(23,24)19(21)22/h10-11,19H,2-9,12-16H2,1H3/b11-10+
InChIKeyJOTBKHRVXOUNFW-ZHACJKMWSA-N
MW412.46 g/mol
LogP5.84
Rot. Bonds17

About 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736585) has the molecular formula C20H32F4O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736585
Molecular FormulaC20H32F4O4
Molecular Weight412.46 g/mol
Exact Mass412.22
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C20H32F4O4/c1-2-3-4-5-6-7-8-9-10-11-15-27-17(25)13-12-14-18(26)28-16-20(23,24)19(21)22/h10-11,19H,2-9,12-16H2,1H3/b11-10+
InChIKeyJOTBKHRVXOUNFW-ZHACJKMWSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.84
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] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736585) is 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is JOTBKHRVXOUNFW-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H32F4O4/c1-2-3-4-5-6-7-8-9-10-11-15-27-17(25)13-12-14-18(26)28-16-20(23,24)19(21)22/h10-11,19H,2-9,12-16H2,1H3/b11-10+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 412.46 g/mol, XLogP of 5.84, 17 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] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).