1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate

C24H32F4O4 — CID 91707101

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)Oc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C24H32F4O4/c1-2-3-4-5-6-7-8-9-10-11-18-31-21(29)16-13-17-22(30)32-20-15-12-14-19(23(20)25)24(26,27)28/h10-12,14-15H,2-9,13,16-18H2,1H3/b11-10+
InChIKeyOQUIGVPURKNMDF-ZHACJKMWSA-N
MW460.51 g/mol
LogP7.16
Rot. Bonds15

About 1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate (PubChem CID 91707101) has the molecular formula C24H32F4O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate
PubChem CID91707101
Molecular FormulaC24H32F4O4
Molecular Weight460.51 g/mol
Exact Mass460.22
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)Oc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C24H32F4O4/c1-2-3-4-5-6-7-8-9-10-11-18-31-21(29)16-13-17-22(30)32-20-15-12-14-19(23(20)25)24(26,27)28/h10-12,14-15H,2-9,13,16-18H2,1H3/b11-10+
InChIKeyOQUIGVPURKNMDF-ZHACJKMWSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 57.16
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': 'phenol_ester', '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-fluoro-3-(trifluoromethyl)phenyl] pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate (CID 91707101) is 1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)Oc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate?
The InChIKey is OQUIGVPURKNMDF-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H32F4O4/c1-2-3-4-5-6-7-8-9-10-11-18-31-21(29)16-13-17-22(30)32-20-15-12-14-19(23(20)25)24(26,27)28/h10-12,14-15H,2-9,13,16-18H2,1H3/b11-10+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate has a molecular weight of 460.51 g/mol, XLogP of 7.16, 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] 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] pentanedioate is sourced from PubChem (CID 91707101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).