bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate

C44H71I3O4 — CID 10034051

IUPACbis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)c1c(I)cc(I)c(I)c1C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H71I3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50-43(48)40-38(45)37-39(46)42(47)41(40)44(49)51-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyJNWBOJQBFNFBBA-CLFAGFIQSA-N
MW1044.76 g/mol
LogP15.89
Rot. Bonds34

About bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate

bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate (PubChem CID 10034051) has the molecular formula C44H71I3O4 and a molecular weight of 1044.76 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate
PubChem CID10034051
Molecular FormulaC44H71I3O4
Molecular Weight1044.76 g/mol
Exact Mass1044.25
IUPAC Namebis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)c1c(I)cc(I)c(I)c1C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H71I3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50-43(48)40-38(45)37-39(46)42(47)41(40)44(49)51-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyJNWBOJQBFNFBBA-CLFAGFIQSA-N
XLogP15.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.76
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 101335307
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
decyl octadeca-9,12-dienyl carbonate
CID 54461571
nonadec-10-enyl 2-aminoacetate
CID 90782859
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
hexadec-8-enyl acetate
CID 538136

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate?
The IUPAC name of bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate (CID 10034051) is bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate?
The canonical SMILES for bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate is CCCCCCCC/C=C\CCCCCCCCOC(=O)c1c(I)cc(I)c(I)c1C(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate?
The InChIKey is JNWBOJQBFNFBBA-CLFAGFIQSA-N. The full InChI is InChI=1S/C44H71I3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50-43(48)40-38(45)37-39(46)42(47)41(40)44(49)51-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3/b19-17-,20-18-.
What are the key properties of bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate?
bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate has a molecular weight of 1044.76 g/mol, XLogP of 15.89, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate is sourced from PubChem (CID 10034051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).