bis[(E)-dodec-3-enyl] butanedioate

C28H50O4 — CID 101280841

IUPACbis[(E)-dodec-3-enyl] butanedioate
SMILESCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CCCCCCCC
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/h17-20H,3-16,21-26H2,1-2H3/b19-17+,20-18+
InChIKeyALRKBHXUDDZMGA-XPWSMXQVSA-N
MW450.70 g/mol
LogP8.25
Rot. Bonds23

About bis[(E)-dodec-3-enyl] butanedioate

bis[(E)-dodec-3-enyl] butanedioate (PubChem CID 101280841) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is bis[(E)-dodec-3-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-dodec-3-enyl] butanedioate
PubChem CID101280841
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Namebis[(E)-dodec-3-enyl] butanedioate
SMILESCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CCCCCCCC
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/h17-20H,3-16,21-26H2,1-2H3/b19-17+,20-18+
InChIKeyALRKBHXUDDZMGA-XPWSMXQVSA-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

3,13-Octadecadien-1-ol acetate, (3Z,13Z)-
CID 5363260
Octadecadienyl acetate, (3E,13Z)-
CID 5363259
3,13-Octadecadien-1-ol, 1-acetate, (3Z,13E)-
CID 5363261
Ethyl (4E)-4-tridecenoate
CID 10944557
3,13-Octadecadien-1-ol, 1-acetate, (3E,13E)-
CID 6436680
E-4-hexadecenyl acetate
CID 529846
trans,cis-3,13-Octadecadienyl acetate
CID 62022
Z,Z-4,16-Octadecadien-1-ol acetate
CID 5364627
Succinic acid, 2,2,3,3-tetrafluoropropyl non-3-en-1-yl ester
CID 91692388
Succinic acid, 2,2,3,3-tetrafluoropropyl tetradec-3-en-1-yl ester
CID 91734921
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl tetradec-3-en-1-yl ester
CID 91742248
3Z-Hexadecenyl acetate
CID 6431470

Frequently Asked Questions

What is the IUPAC name of bis[(E)-dodec-3-enyl] butanedioate?
The IUPAC name of bis[(E)-dodec-3-enyl] butanedioate (CID 101280841) is bis[(E)-dodec-3-enyl] butanedioate.
What is the SMILES notation for bis[(E)-dodec-3-enyl] butanedioate?
The canonical SMILES for bis[(E)-dodec-3-enyl] butanedioate is CCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CCCCCCCC.
What is the InChIKey of bis[(E)-dodec-3-enyl] butanedioate?
The InChIKey is ALRKBHXUDDZMGA-XPWSMXQVSA-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/h17-20H,3-16,21-26H2,1-2H3/b19-17+,20-18+.
What are the key properties of bis[(E)-dodec-3-enyl] butanedioate?
bis[(E)-dodec-3-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-3-enyl] butanedioate is sourced from PubChem (CID 101280841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).