bis(dodec-7-enyl) (Z)-but-2-enedioate

C28H48O4 — CID 175499448

IUPACbis(dodec-7-enyl) (Z)-but-2-enedioate
SMILESCCCCC=CCCCCCCOC(=O)/C=C\C(=O)OCCCCCCC=CCCCC
InChIInChI=1S/C28H48O4/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/h9-12,23-24H,3-8,13-22,25-26H2,1-2H3/b11-9?,12-10?,24-23-
InChIKeyKFDSTDZFDXYODJ-CTQCPKMFSA-N
MW448.69 g/mol
LogP8.02
Rot. Bonds22

About bis(dodec-7-enyl) (Z)-but-2-enedioate

bis(dodec-7-enyl) (Z)-but-2-enedioate (PubChem CID 175499448) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is bis(dodec-7-enyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(dodec-7-enyl) (Z)-but-2-enedioate
PubChem CID175499448
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Namebis(dodec-7-enyl) (Z)-but-2-enedioate
SMILESCCCCC=CCCCCCCOC(=O)/C=C\C(=O)OCCCCCCC=CCCCC
InChIInChI=1S/C28H48O4/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/h9-12,23-24H,3-8,13-22,25-26H2,1-2H3/b11-9?,12-10?,24-23-
InChIKeyKFDSTDZFDXYODJ-CTQCPKMFSA-N
XLogP8.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 58.02
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
(Z)-4-dodec-7-enoxy-4-oxobut-2-enoic acid
CID 156869813
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of bis(dodec-7-enyl) (Z)-but-2-enedioate?
The IUPAC name of bis(dodec-7-enyl) (Z)-but-2-enedioate (CID 175499448) is bis(dodec-7-enyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(dodec-7-enyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(dodec-7-enyl) (Z)-but-2-enedioate is CCCCC=CCCCCCCOC(=O)/C=C\C(=O)OCCCCCCC=CCCCC.
What is the InChIKey of bis(dodec-7-enyl) (Z)-but-2-enedioate?
The InChIKey is KFDSTDZFDXYODJ-CTQCPKMFSA-N. The full InChI is InChI=1S/C28H48O4/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/h9-12,23-24H,3-8,13-22,25-26H2,1-2H3/b11-9?,12-10?,24-23-.
What are the key properties of bis(dodec-7-enyl) (Z)-but-2-enedioate?
bis(dodec-7-enyl) (Z)-but-2-enedioate has a molecular weight of 448.69 g/mol, XLogP of 8.02, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodec-7-enyl) (Z)-but-2-enedioate is sourced from PubChem (CID 175499448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).