4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate

C21H36O4 — CID 91695034

IUPAC4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C21H36O4/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-6-4-2/h6,13-15H,3-5,7-12,16-19H2,1-2H3/b14-6-,15-13+
InChIKeyAUEZCZIZHINAOP-XGGAHNDXSA-N
MW352.52 g/mol
LogP5.52
Rot. Bonds16

About 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate

4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate (PubChem CID 91695034) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate
PubChem CID91695034
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C21H36O4/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-6-4-2/h6,13-15H,3-5,7-12,16-19H2,1-2H3/b14-6-,15-13+
InChIKeyAUEZCZIZHINAOP-XGGAHNDXSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.52
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 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate?
The IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate (CID 91695034) is 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate.
What is the SMILES notation for 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate?
The canonical SMILES for 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate is CC/C=C\COC(=O)CCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate?
The InChIKey is AUEZCZIZHINAOP-XGGAHNDXSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-6-4-2/h6,13-15H,3-5,7-12,16-19H2,1-2H3/b14-6-,15-13+.
What are the key properties of 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate?
4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.52, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-pent-2-enyl] butanedioate is sourced from PubChem (CID 91695034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).