bis[(E)-dodec-7-enyl] butanedioate

C28H50O4 — CID 101280844

IUPACbis[(E)-dodec-7-enyl] butanedioate
SMILESCCCC/C=C/CCCCCCOC(=O)CCC(=O)OCCCCCC/C=C/CCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-26H2,1-2H3/b11-9+,12-10+
InChIKeyAVHHHVOAFCITRG-WGDLNXRISA-N
MW450.70 g/mol
LogP8.25
Rot. Bonds23

About bis[(E)-dodec-7-enyl] butanedioate

bis[(E)-dodec-7-enyl] butanedioate (PubChem CID 101280844) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is bis[(E)-dodec-7-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-dodec-7-enyl] butanedioate
PubChem CID101280844
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Namebis[(E)-dodec-7-enyl] butanedioate
SMILESCCCC/C=C/CCCCCCOC(=O)CCC(=O)OCCCCCC/C=C/CCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-26H2,1-2H3/b11-9+,12-10+
InChIKeyAVHHHVOAFCITRG-WGDLNXRISA-N
XLogP8.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.25
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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Related Compounds

bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230

Frequently Asked Questions

What is the IUPAC name of bis[(E)-dodec-7-enyl] butanedioate?
The IUPAC name of bis[(E)-dodec-7-enyl] butanedioate (CID 101280844) is bis[(E)-dodec-7-enyl] butanedioate.
What is the SMILES notation for bis[(E)-dodec-7-enyl] butanedioate?
The canonical SMILES for bis[(E)-dodec-7-enyl] butanedioate is CCCC/C=C/CCCCCCOC(=O)CCC(=O)OCCCCCC/C=C/CCCC.
What is the InChIKey of bis[(E)-dodec-7-enyl] butanedioate?
The InChIKey is AVHHHVOAFCITRG-WGDLNXRISA-N. The full InChI is InChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-26H2,1-2H3/b11-9+,12-10+.
What are the key properties of bis[(E)-dodec-7-enyl] butanedioate?
bis[(E)-dodec-7-enyl] butanedioate has a molecular weight of 450.70 g/mol, XLogP of 8.25, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-dodec-7-enyl] butanedioate is sourced from PubChem (CID 101280844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).