18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol

C60H122O5 — CID 176549204

IUPAC18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol
SMILESCCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)O)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)O)OCCCCCC
InChIInChI=1S/C60H122O5/c1-17-19-21-23-31-63-59(29-25-27-45(3)33-47(5)35-49(7)37-51(9)39-53(11)41-55(13)43-57(15)61)65-60(64-32-24-22-20-18-2)30-26-28-46(4)34-48(6)36-50(8)38-52(10)40-54(12)42-56(14)44-58(16)62/h45-62H,17-44H2,1-16H3
InChIKeyMFWMNXBVCLOHTH-UHFFFAOYSA-N
MW923.63 g/mol
LogP18.27
Rot. Bonds46

About 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol

18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol (PubChem CID 176549204) has the molecular formula C60H122O5 and a molecular weight of 923.63 g/mol. Its IUPAC name is 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol.

Molecular Properties

Compound Name18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol
PubChem CID176549204
Molecular FormulaC60H122O5
Molecular Weight923.63 g/mol
Exact Mass922.93
IUPAC Name18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol
SMILESCCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)O)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)O)OCCCCCC
InChIInChI=1S/C60H122O5/c1-17-19-21-23-31-63-59(29-25-27-45(3)33-47(5)35-49(7)37-51(9)39-53(11)41-55(13)43-57(15)61)65-60(64-32-24-22-20-18-2)30-26-28-46(4)34-48(6)36-50(8)38-52(10)40-54(12)42-56(14)44-58(16)62/h45-62H,17-44H2,1-16H3
InChIKeyMFWMNXBVCLOHTH-UHFFFAOYSA-N
XLogP18.27
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.63
LogP ≤ 518.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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
9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
CID 176549055
11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane
CID 176549199
15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
CID 176549135
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
4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecan-2-ol
CID 172545315
4,6-dimethyl-9-(nonoxymethoxy)nonan-2-ol
CID 172545168
4,6-dimethyl-9-(pentoxymethoxy)nonan-2-ol
CID 172545297
13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane
CID 176549097
8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol
CID 176549001

Frequently Asked Questions

What is the IUPAC name of 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol?
The IUPAC name of 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) is 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol.
What is the SMILES notation for 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol?
The canonical SMILES for 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol is CCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)O)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)O)OCCCCCC.
What is the InChIKey of 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol?
The InChIKey is MFWMNXBVCLOHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H122O5/c1-17-19-21-23-31-63-59(29-25-27-45(3)33-47(5)35-49(7)37-51(9)39-53(11)41-55(13)43-57(15)61)65-60(64-32-24-22-20-18-2)30-26-28-46(4)34-48(6)36-50(8)38-52(10)40-54(12)42-56(14)44-58(16)62/h45-62H,17-44H2,1-16H3.
What are the key properties of 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol?
18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol has a molecular weight of 923.63 g/mol, XLogP of 18.27, 46 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol is sourced from PubChem (CID 176549204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).