6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane

C38H76I2O3 — CID 176549006

IUPAC6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane
SMILESCCCCC(I)CCCCCOC(CCCC(C)CCC)OC(CCCC(C)CCC)OCCCCCC(I)CCCC
InChIInChI=1S/C38H76I2O3/c1-7-11-25-35(39)27-15-13-17-31-41-37(29-19-23-33(5)21-9-3)43-38(30-20-24-34(6)22-10-4)42-32-18-14-16-28-36(40)26-12-8-2/h33-38H,7-32H2,1-6H3
InChIKeyFMMVIPXDIBDEGG-UHFFFAOYSA-N
MW834.83 g/mol
LogP14.01
Rot. Bonds34

About 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane

6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane (PubChem CID 176549006) has the molecular formula C38H76I2O3 and a molecular weight of 834.83 g/mol. Its IUPAC name is 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane.

Molecular Properties

Compound Name6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane
PubChem CID176549006
Molecular FormulaC38H76I2O3
Molecular Weight834.83 g/mol
Exact Mass834.39
IUPAC Name6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane
SMILESCCCCC(I)CCCCCOC(CCCC(C)CCC)OC(CCCC(C)CCC)OCCCCCC(I)CCCC
InChIInChI=1S/C38H76I2O3/c1-7-11-25-35(39)27-15-13-17-31-41-37(29-19-23-33(5)21-9-3)43-38(30-20-24-34(6)22-10-4)42-32-18-14-16-28-36(40)26-12-8-2/h33-38H,7-32H2,1-6H3
InChIKeyFMMVIPXDIBDEGG-UHFFFAOYSA-N
XLogP14.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.83
LogP ≤ 514.01
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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Related Compounds

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
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
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
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-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
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
4,13-dimethylheptadecane
CID 6430494
11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane
CID 176549199
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
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

Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane?
The IUPAC name of 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane (CID 176549006) is 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane.
What is the SMILES notation for 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane?
The canonical SMILES for 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane is CCCCC(I)CCCCCOC(CCCC(C)CCC)OC(CCCC(C)CCC)OCCCCCC(I)CCCC.
What is the InChIKey of 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane?
The InChIKey is FMMVIPXDIBDEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76I2O3/c1-7-11-25-35(39)27-15-13-17-31-41-37(29-19-23-33(5)21-9-3)43-38(30-20-24-34(6)22-10-4)42-32-18-14-16-28-36(40)26-12-8-2/h33-38H,7-32H2,1-6H3.
What are the key properties of 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane?
6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane has a molecular weight of 834.83 g/mol, XLogP of 14.01, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane is sourced from PubChem (CID 176549006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).