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

C62H124I2O3 — CID 176549090

IUPAC1-butoxy-1-(1-butoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
SMILESCCCCOC(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)OCCCC
InChIInChI=1S/C62H124I2O3/c1-17-19-33-65-61(29-21-25-47(3)35-51(7)39-55(11)43-59(15)45-57(13)41-53(9)37-49(5)27-23-31-63)67-62(66-34-20-18-2)30-22-26-48(4)36-52(8)40-56(12)44-60(16)46-58(14)42-54(10)38-50(6)28-24-32-64/h47-62H,17-46H2,1-16H3
InChIKeyAJBFWOHAZPZIKW-UHFFFAOYSA-N
MW1171.48 g/mol
LogP21.65
Rot. Bonds48

About 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

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 (PubChem CID 176549090) has the molecular formula C62H124I2O3 and a molecular weight of 1171.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-butoxy-1-(1-butoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
PubChem CID176549090
Molecular FormulaC62H124I2O3
Molecular Weight1171.48 g/mol
Exact Mass1170.76
IUPAC Name1-butoxy-1-(1-butoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
SMILESCCCCOC(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)OCCCC
InChIInChI=1S/C62H124I2O3/c1-17-19-33-65-61(29-21-25-47(3)35-51(7)39-55(11)43-59(15)45-57(13)41-53(9)37-49(5)27-23-31-63)67-62(66-34-20-18-2)30-22-26-48(4)36-52(8)40-56(12)44-60(16)46-58(14)42-54(10)38-50(6)28-24-32-64/h47-62H,17-46H2,1-16H3
InChIKeyAJBFWOHAZPZIKW-UHFFFAOYSA-N
XLogP21.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.48
LogP ≤ 521.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(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)OCCCC.
What is the InChIKey of 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?
The InChIKey is AJBFWOHAZPZIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H124I2O3/c1-17-19-33-65-61(29-21-25-47(3)35-51(7)39-55(11)43-59(15)45-57(13)41-53(9)37-49(5)27-23-31-63)67-62(66-34-20-18-2)30-22-26-48(4)36-52(8)40-56(12)44-60(16)46-58(14)42-54(10)38-50(6)28-24-32-64/h47-62H,17-46H2,1-16H3.
What are the key properties of 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?
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 has a molecular weight of 1171.48 g/mol, XLogP of 21.65, 48 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176549090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).