15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane

C60H120I2O3 — CID 176549135

IUPAC15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
SMILESCCCCCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I)OCCCCCCCCC
InChIInChI=1S/C60H120I2O3/c1-15-17-19-21-23-25-27-35-63-59(33-29-31-47(3)37-49(5)39-51(7)41-53(9)43-55(11)45-57(13)61)65-60(64-36-28-26-24-22-20-18-16-2)34-30-32-48(4)38-50(6)40-52(8)42-54(10)44-56(12)46-58(14)62/h47-60H,15-46H2,1-14H3
InChIKeyPLYWNINZWVOLOJ-UHFFFAOYSA-N
MW1143.42 g/mol
LogP21.44
Rot. Bonds48

About 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane

15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane (PubChem CID 176549135) has the molecular formula C60H120I2O3 and a molecular weight of 1143.42 g/mol. Its IUPAC name is 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane.

Molecular Properties

Compound Name15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
PubChem CID176549135
Molecular FormulaC60H120I2O3
Molecular Weight1143.42 g/mol
Exact Mass1142.73
IUPAC Name15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
SMILESCCCCCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I)OCCCCCCCCC
InChIInChI=1S/C60H120I2O3/c1-15-17-19-21-23-25-27-35-63-59(33-29-31-47(3)37-49(5)39-51(7)41-53(9)43-55(11)45-57(13)61)65-60(64-36-28-26-24-22-20-18-16-2)34-30-32-48(4)38-50(6)40-52(8)42-54(10)44-56(12)46-58(14)62/h47-60H,15-46H2,1-14H3
InChIKeyPLYWNINZWVOLOJ-UHFFFAOYSA-N
XLogP21.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.42
LogP ≤ 521.44
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

9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
CID 176549055
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 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane?
The IUPAC name of 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane (CID 176549135) is 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane.
What is the SMILES notation for 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane?
The canonical SMILES for 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane is CCCCCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)I)OCCCCCCCCC.
What is the InChIKey of 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane?
The InChIKey is PLYWNINZWVOLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H120I2O3/c1-15-17-19-21-23-25-27-35-63-59(33-29-31-47(3)37-49(5)39-51(7)41-53(9)43-55(11)45-57(13)61)65-60(64-36-28-26-24-22-20-18-16-2)34-30-32-48(4)38-50(6)40-52(8)42-54(10)44-56(12)46-58(14)62/h47-60H,15-46H2,1-14H3.
What are the key properties of 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane?
15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane has a molecular weight of 1143.42 g/mol, XLogP of 21.44, 48 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane is sourced from PubChem (CID 176549135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).