1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane

C74H148I2O3 — CID 176549206

IUPAC1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
SMILESCCCCCCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OCCCCCCCCCC
InChIInChI=1S/C74H148I2O3/c1-17-19-21-23-25-27-29-31-45-77-73(41-33-37-59(3)47-63(7)51-67(11)55-71(15)57-69(13)53-65(9)49-61(5)39-35-43-75)79-74(78-46-32-30-28-26-24-22-20-18-2)42-34-38-60(4)48-64(8)52-68(12)56-72(16)58-70(14)54-66(10)50-62(6)40-36-44-76/h59-74H,17-58H2,1-16H3
InChIKeyYWFGJKKGINVNPY-UHFFFAOYSA-N
MW1339.80 g/mol
LogP26.33
Rot. Bonds60

About 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane

1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane (PubChem CID 176549206) has the molecular formula C74H148I2O3 and a molecular weight of 1339.80 g/mol. Its IUPAC name is 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane.

Molecular Properties

Compound Name1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
PubChem CID176549206
Molecular FormulaC74H148I2O3
Molecular Weight1339.80 g/mol
Exact Mass1338.95
IUPAC Name1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
SMILESCCCCCCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OCCCCCCCCCC
InChIInChI=1S/C74H148I2O3/c1-17-19-21-23-25-27-29-31-45-77-73(41-33-37-59(3)47-63(7)51-67(11)55-71(15)57-69(13)53-65(9)49-61(5)39-35-43-75)79-74(78-46-32-30-28-26-24-22-20-18-2)42-34-38-60(4)48-64(8)52-68(12)56-72(16)58-70(14)54-66(10)50-62(6)40-36-44-76/h59-74H,17-58H2,1-16H3
InChIKeyYWFGJKKGINVNPY-UHFFFAOYSA-N
XLogP26.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds60
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.80
LogP ≤ 526.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane with MolForge

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Related Compounds

20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane
CID 176549096
1-butoxy-1-(1-butoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
CID 176549090
9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
CID 176549055
15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
CID 176549135
11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane
CID 176549199
18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol
CID 176549204
20-heptoxy-20-(1-heptoxy-19-hydroxy-5,7,9,11,13,15,17-heptamethylicosoxy)-4,6,8,10,12,14,16-heptamethylicosan-2-ol
CID 176549186
13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane
CID 176549097
6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane
CID 176549006
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane
CID 176548986
8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol
CID 176549001

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane?
The IUPAC name of 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane (CID 176549206) is 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane.
What is the SMILES notation for 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane?
The canonical SMILES for 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane is CCCCCCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCI)OCCCCCCCCCC.
What is the InChIKey of 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane?
The InChIKey is YWFGJKKGINVNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H148I2O3/c1-17-19-21-23-25-27-29-31-45-77-73(41-33-37-59(3)47-63(7)51-67(11)55-71(15)57-69(13)53-65(9)49-61(5)39-35-43-75)79-74(78-46-32-30-28-26-24-22-20-18-2)42-34-38-60(4)48-64(8)52-68(12)56-72(16)58-70(14)54-66(10)50-62(6)40-36-44-76/h59-74H,17-58H2,1-16H3.
What are the key properties of 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane?
1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane has a molecular weight of 1339.80 g/mol, XLogP of 26.33, 60 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane is sourced from PubChem (CID 176549206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).