9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane

C42H84I2O3 — CID 176549055

IUPAC9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
SMILESCCCCCCCCCOC(CCCC(C)CC(C)CC(C)I)OC(CCCC(C)CC(C)CC(C)I)OCCCCCCCCC
InChIInChI=1S/C42H84I2O3/c1-9-11-13-15-17-19-21-29-45-41(27-23-25-35(3)31-37(5)33-39(7)43)47-42(46-30-22-20-18-16-14-12-10-2)28-24-26-36(4)32-38(6)34-40(8)44/h35-42H,9-34H2,1-8H3
InChIKeyXASVUCVLRRKOFR-UHFFFAOYSA-N
MW890.94 g/mol
LogP15.28
Rot. Bonds36

About 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane

9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane (PubChem CID 176549055) has the molecular formula C42H84I2O3 and a molecular weight of 890.94 g/mol. Its IUPAC name is 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane.

Molecular Properties

Compound Name9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
PubChem CID176549055
Molecular FormulaC42H84I2O3
Molecular Weight890.94 g/mol
Exact Mass890.45
IUPAC Name9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
SMILESCCCCCCCCCOC(CCCC(C)CC(C)CC(C)I)OC(CCCC(C)CC(C)CC(C)I)OCCCCCCCCC
InChIInChI=1S/C42H84I2O3/c1-9-11-13-15-17-19-21-29-45-41(27-23-25-35(3)31-37(5)33-39(7)43)47-42(46-30-22-20-18-16-14-12-10-2)28-24-26-36(4)32-38(6)34-40(8)44/h35-42H,9-34H2,1-8H3
InChIKeyXASVUCVLRRKOFR-UHFFFAOYSA-N
XLogP15.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.94
LogP ≤ 515.28
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

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
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
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
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
1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane
CID 172545369
6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane
CID 176549006
13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane
CID 176549097
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

Frequently Asked Questions

What is the IUPAC name of 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane?
The IUPAC name of 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane (CID 176549055) is 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane.
What is the SMILES notation for 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane?
The canonical SMILES for 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane is CCCCCCCCCOC(CCCC(C)CC(C)CC(C)I)OC(CCCC(C)CC(C)CC(C)I)OCCCCCCCCC.
What is the InChIKey of 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane?
The InChIKey is XASVUCVLRRKOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84I2O3/c1-9-11-13-15-17-19-21-29-45-41(27-23-25-35(3)31-37(5)33-39(7)43)47-42(46-30-22-20-18-16-14-12-10-2)28-24-26-36(4)32-38(6)34-40(8)44/h35-42H,9-34H2,1-8H3.
What are the key properties of 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane?
9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane has a molecular weight of 890.94 g/mol, XLogP of 15.28, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane is sourced from PubChem (CID 176549055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).