1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate

C25H46O4 — CID 91706036

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H46O4/c1-4-7-9-10-11-12-13-14-15-16-21-28-24(26)19-17-20-25(27)29-22-23(6-3)18-8-5-2/h15-16,23H,4-14,17-22H2,1-3H3/b16-15+
InChIKeyRJGQLOZYOUVTIK-FOCLMDBBSA-N
MW410.64 g/mol
LogP7.16
Rot. Bonds20

About 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate (PubChem CID 91706036) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate
PubChem CID91706036
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H46O4/c1-4-7-9-10-11-12-13-14-15-16-21-28-24(26)19-17-20-25(27)29-22-23(6-3)18-8-5-2/h15-16,23H,4-14,17-22H2,1-3H3/b16-15+
InChIKeyRJGQLOZYOUVTIK-FOCLMDBBSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate (CID 91706036) is 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate?
The InChIKey is RJGQLOZYOUVTIK-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-7-9-10-11-12-13-14-15-16-21-28-24(26)19-17-20-25(27)29-22-23(6-3)18-8-5-2/h15-16,23H,4-14,17-22H2,1-3H3/b16-15+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-(2-ethylhexyl) pentanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.16, 20 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-ethylhexyl) pentanedioate is sourced from PubChem (CID 91706036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).