1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C20H33F3O4 — CID 91734368

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C20H33F3O4/c1-3-4-5-6-7-8-9-10-11-12-16-26-18(24)14-13-15-19(25)27-17(2)20(21,22)23/h11-12,17H,3-10,13-16H2,1-2H3/b12-11+
InChIKeyHIMOKJZIQICGDT-VAWYXSNFSA-N
MW394.47 g/mol
LogP5.89
Rot. Bonds15

About 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734368) has the molecular formula C20H33F3O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734368
Molecular FormulaC20H33F3O4
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C20H33F3O4/c1-3-4-5-6-7-8-9-10-11-12-16-26-18(24)14-13-15-19(25)27-17(2)20(21,22)23/h11-12,17H,3-10,13-16H2,1-2H3/b12-11+
InChIKeyHIMOKJZIQICGDT-VAWYXSNFSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734368) is 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is HIMOKJZIQICGDT-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H33F3O4/c1-3-4-5-6-7-8-9-10-11-12-16-26-18(24)14-13-15-19(25)27-17(2)20(21,22)23/h11-12,17H,3-10,13-16H2,1-2H3/b12-11+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 394.47 g/mol, XLogP of 5.89, 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-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).