[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate

C68H110I6O6 — CID 11491893

IUPAC[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I)OC/C=C\COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C68H110I6O6/c69-59-55-61(71)67(62(72)56-59)79-53-45-41-37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-43-49-65(75)77-51-47-48-52-78-66(76)50-44-40-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38-42-46-54-80-68-63(73)57-60(70)58-64(68)74/h47-48,55-58H,1-46,49-54H2/b48-47-
InChIKeyQDZUJPIUNHYMEJ-LGBQDSDHSA-N
MW1785.05 g/mol
LogP25.14
Rot. Bonds58

About [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate

[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate (PubChem CID 11491893) has the molecular formula C68H110I6O6 and a molecular weight of 1785.05 g/mol. Its IUPAC name is [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate.

Molecular Properties

Compound Name[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
PubChem CID11491893
Molecular FormulaC68H110I6O6
Molecular Weight1785.05 g/mol
Exact Mass1784.26
IUPAC Name[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I)OC/C=C\COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C68H110I6O6/c69-59-55-61(71)67(62(72)56-59)79-53-45-41-37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-43-49-65(75)77-51-47-48-52-78-66(76)50-44-40-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38-42-46-54-80-68-63(73)57-60(70)58-64(68)74/h47-48,55-58H,1-46,49-54H2/b48-47-
InChIKeyQDZUJPIUNHYMEJ-LGBQDSDHSA-N
XLogP25.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001785.05
LogP ≤ 525.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate?
The IUPAC name of [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate (CID 11491893) is [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate.
What is the SMILES notation for [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate?
The canonical SMILES for [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate is O=C(CCCCCCCCCCCCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I)OC/C=C\COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate?
The InChIKey is QDZUJPIUNHYMEJ-LGBQDSDHSA-N. The full InChI is InChI=1S/C68H110I6O6/c69-59-55-61(71)67(62(72)56-59)79-53-45-41-37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-43-49-65(75)77-51-47-48-52-78-66(76)50-44-40-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38-42-46-54-80-68-63(73)57-60(70)58-64(68)74/h47-48,55-58H,1-46,49-54H2/b48-47-.
What are the key properties of [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate?
[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate has a molecular weight of 1785.05 g/mol, XLogP of 25.14, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate is sourced from PubChem (CID 11491893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).