5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol

C49H100O9 — CID 166789200

IUPAC5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol
SMILESCC(COC(C)(C)CCCCOC(C)(C)CCCCOC(C)(C)CCCCO)C(C)(C)C(C)(C)OCCCOCCCCC(C)(C)OCCCCCOCCCCO
InChIInChI=1S/C49H100O9/c1-43(42-58-47(8,9)31-18-25-40-56-46(6,7)30-17-24-39-55-44(2,3)28-15-19-32-50)48(10,11)49(12,13)57-41-27-37-53-35-23-16-29-45(4,5)54-38-22-14-21-34-52-36-26-20-33-51/h43,50-51H,14-42H2,1-13H3
InChIKeyOROVKXZLCCYGKV-UHFFFAOYSA-N
MW833.33 g/mol
LogP11.66
Rot. Bonds42

About 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol

5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol (PubChem CID 166789200) has the molecular formula C49H100O9 and a molecular weight of 833.33 g/mol. Its IUPAC name is 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol.

Molecular Properties

Compound Name5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol
PubChem CID166789200
Molecular FormulaC49H100O9
Molecular Weight833.33 g/mol
Exact Mass832.74
IUPAC Name5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol
SMILESCC(COC(C)(C)CCCCOC(C)(C)CCCCOC(C)(C)CCCCO)C(C)(C)C(C)(C)OCCCOCCCCC(C)(C)OCCCCCOCCCCO
InChIInChI=1S/C49H100O9/c1-43(42-58-47(8,9)31-18-25-40-56-46(6,7)30-17-24-39-55-44(2,3)28-15-19-32-50)48(10,11)49(12,13)57-41-27-37-53-35-23-16-29-45(4,5)54-38-22-14-21-34-52-36-26-20-33-51/h43,50-51H,14-42H2,1-13H3
InChIKeyOROVKXZLCCYGKV-UHFFFAOYSA-N
XLogP11.66
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.33
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol with MolForge

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Related Compounds

7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
CID 155653781
7-[6-(8-hydroxy-2,6-dimethyloctan-2-yl)oxyhexoxy]-3,7-dimethyloctan-1-ol;7-(6-hydroxyhexoxy)-3,7-dimethyloctan-1-ol;7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
CID 159888047
4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol
CID 134254438
4-(3-methyl-3-pentoxybutoxy)butan-1-ol
CID 166741277
2-[2-(2-methyloctan-2-yloxy)ethoxy]ethanol
CID 142712379
3-[3-[(2-methylpropan-2-yl)oxy]propoxy]propan-1-ol
CID 4077517
2-dodecoxy-2-methyltetradecane
CID 158074564
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
6-(7-hydroxy-2-methylheptan-2-yl)oxy-6-methylheptan-1-ol
CID 142777284
[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate
CID 154973162
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
5-methyl-5-propan-2-yloxyhexan-1-ol
CID 54256452

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol?
The IUPAC name of 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol (CID 166789200) is 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol.
What is the SMILES notation for 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol?
The canonical SMILES for 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol is CC(COC(C)(C)CCCCOC(C)(C)CCCCOC(C)(C)CCCCO)C(C)(C)C(C)(C)OCCCOCCCCC(C)(C)OCCCCCOCCCCO.
What is the InChIKey of 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol?
The InChIKey is OROVKXZLCCYGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H100O9/c1-43(42-58-47(8,9)31-18-25-40-56-46(6,7)30-17-24-39-55-44(2,3)28-15-19-32-50)48(10,11)49(12,13)57-41-27-37-53-35-23-16-29-45(4,5)54-38-22-14-21-34-52-36-26-20-33-51/h43,50-51H,14-42H2,1-13H3.
What are the key properties of 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol?
5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol has a molecular weight of 833.33 g/mol, XLogP of 11.66, 42 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol is sourced from PubChem (CID 166789200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).