2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol

C38H79NO5 — CID 169121763

IUPAC2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol
SMILESCCCCCCC(CCCC)C(O)OCCCCCCN(CCO)CCCCCCOC(O)C(CCCC)CCCCCC
InChIInChI=1S/C38H79NO5/c1-5-9-13-19-27-35(25-11-7-3)37(41)43-33-23-17-15-21-29-39(31-32-40)30-22-16-18-24-34-44-38(42)36(26-12-8-4)28-20-14-10-6-2/h35-38,40-42H,5-34H2,1-4H3
InChIKeyMNQMOHXCVVPVAF-UHFFFAOYSA-N
MW630.05 g/mol
LogP9.63
Rot. Bonds36

About 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol

2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol (PubChem CID 169121763) has the molecular formula C38H79NO5 and a molecular weight of 630.05 g/mol. Its IUPAC name is 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol.

Molecular Properties

Compound Name2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol
PubChem CID169121763
Molecular FormulaC38H79NO5
Molecular Weight630.05 g/mol
Exact Mass629.60
IUPAC Name2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol
SMILESCCCCCCC(CCCC)C(O)OCCCCCCN(CCO)CCCCCCOC(O)C(CCCC)CCCCCC
InChIInChI=1S/C38H79NO5/c1-5-9-13-19-27-35(25-11-7-3)37(41)43-33-23-17-15-21-29-39(31-32-40)30-22-16-18-24-34-44-38(42)36(26-12-8-4)28-20-14-10-6-2/h35-38,40-42H,5-34H2,1-4H3
InChIKeyMNQMOHXCVVPVAF-UHFFFAOYSA-N
XLogP9.63
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.05
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate
CID 142497662
6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate
CID 163299492
9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one
CID 171538856
2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane
CID 169229332
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
2-butyl-1-ethoxyoctan-1-ol
CID 141447207
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol?
The IUPAC name of 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol (CID 169121763) is 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol.
What is the SMILES notation for 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol?
The canonical SMILES for 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol is CCCCCCC(CCCC)C(O)OCCCCCCN(CCO)CCCCCCOC(O)C(CCCC)CCCCCC.
What is the InChIKey of 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol?
The InChIKey is MNQMOHXCVVPVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79NO5/c1-5-9-13-19-27-35(25-11-7-3)37(41)43-33-23-17-15-21-29-39(31-32-40)30-22-16-18-24-34-44-38(42)36(26-12-8-4)28-20-14-10-6-2/h35-38,40-42H,5-34H2,1-4H3.
What are the key properties of 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol?
2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol has a molecular weight of 630.05 g/mol, XLogP of 9.63, 36 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol is sourced from PubChem (CID 169121763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).