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

C68H138O5 — CID 176549186

IUPAC20-heptoxy-20-(1-heptoxy-19-hydroxy-5,7,9,11,13,15,17-heptamethylicosoxy)-4,6,8,10,12,14,16-heptamethylicosan-2-ol
SMILESCCCCCCCOC(CCCC(C)CC(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)CC(C)O)OCCCCCCC
InChIInChI=1S/C68H138O5/c1-19-21-23-25-27-35-71-67(33-29-31-51(3)37-53(5)39-55(7)41-57(9)43-59(11)45-61(13)47-63(15)49-65(17)69)73-68(72-36-28-26-24-22-20-2)34-30-32-52(4)38-54(6)40-56(8)42-58(10)44-60(12)46-62(14)48-64(16)50-66(18)70/h51-70H,19-50H2,1-18H3
InChIKeyUIJFDPAYKGIMBQ-UHFFFAOYSA-N
MW1035.85 g/mol
LogP21.10
Rot. Bonds52

About 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

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 (PubChem CID 176549186) has the molecular formula C68H138O5 and a molecular weight of 1035.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-heptoxy-20-(1-heptoxy-19-hydroxy-5,7,9,11,13,15,17-heptamethylicosoxy)-4,6,8,10,12,14,16-heptamethylicosan-2-ol
PubChem CID176549186
Molecular FormulaC68H138O5
Molecular Weight1035.85 g/mol
Exact Mass1035.05
IUPAC Name20-heptoxy-20-(1-heptoxy-19-hydroxy-5,7,9,11,13,15,17-heptamethylicosoxy)-4,6,8,10,12,14,16-heptamethylicosan-2-ol
SMILESCCCCCCCOC(CCCC(C)CC(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)CC(C)O)OCCCCCCC
InChIInChI=1S/C68H138O5/c1-19-21-23-25-27-35-71-67(33-29-31-51(3)37-53(5)39-55(7)41-57(9)43-59(11)45-61(13)47-63(15)49-65(17)69)73-68(72-36-28-26-24-22-20-2)34-30-32-52(4)38-54(6)40-56(8)42-58(10)44-60(12)46-62(14)48-64(16)50-66(18)70/h51-70H,19-50H2,1-18H3
InChIKeyUIJFDPAYKGIMBQ-UHFFFAOYSA-N
XLogP21.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.85
LogP ≤ 521.10
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'}

Analyze 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 with MolForge

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Related Compounds

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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCOC(CCCC(C)CC(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)CC(C)O)OCCCCCCC.
What is the InChIKey of 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?
The InChIKey is UIJFDPAYKGIMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H138O5/c1-19-21-23-25-27-35-71-67(33-29-31-51(3)37-53(5)39-55(7)41-57(9)43-59(11)45-61(13)47-63(15)49-65(17)69)73-68(72-36-28-26-24-22-20-2)34-30-32-52(4)38-54(6)40-56(8)42-58(10)44-60(12)46-62(14)48-64(16)50-66(18)70/h51-70H,19-50H2,1-18H3.
What are the key properties of 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?
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 has a molecular weight of 1035.85 g/mol, XLogP of 21.10, 52 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176549186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).