2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol

C54H103NO3 — CID 168924542

IUPAC2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol
SMILESCCCCCCCCC(CCCCCCCC)OC(CCCCCCCN(CCO)CCCCCCCC(OCCC(CCCC)CCCC)=C1CCC1)=C1CCC1
InChIInChI=1S/C54H103NO3/c1-5-9-13-15-19-25-39-52(40-26-20-16-14-10-6-2)58-54(51-37-32-38-51)42-28-22-18-24-30-45-55(46-47-56)44-29-23-17-21-27-41-53(50-35-31-36-50)57-48-43-49(33-11-7-3)34-12-8-4/h49,52,56H,5-48H2,1-4H3
InChIKeyWLVBGUYTXOHCIX-UHFFFAOYSA-N
MW814.42 g/mol
LogP17.13
Rot. Bonds44

About 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol

2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol (PubChem CID 168924542) has the molecular formula C54H103NO3 and a molecular weight of 814.42 g/mol. Its IUPAC name is 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol.

Molecular Properties

Compound Name2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol
PubChem CID168924542
Molecular FormulaC54H103NO3
Molecular Weight814.42 g/mol
Exact Mass813.79
IUPAC Name2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol
SMILESCCCCCCCCC(CCCCCCCC)OC(CCCCCCCN(CCO)CCCCCCCC(OCCC(CCCC)CCCC)=C1CCC1)=C1CCC1
InChIInChI=1S/C54H103NO3/c1-5-9-13-15-19-25-39-52(40-26-20-16-14-10-6-2)58-54(51-37-32-38-51)42-28-22-18-24-30-45-55(46-47-56)44-29-23-17-21-27-41-53(50-35-31-36-50)57-48-43-49(33-11-7-3)34-12-8-4/h49,52,56H,5-48H2,1-4H3
InChIKeyWLVBGUYTXOHCIX-UHFFFAOYSA-N
XLogP17.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.42
LogP ≤ 517.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine
CID 176570723
2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178109551
2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane
CID 171522858
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
(Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine
CID 177012712
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate
CID 142378832
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol?
The IUPAC name of 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol (CID 168924542) is 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol.
What is the SMILES notation for 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol?
The canonical SMILES for 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol is CCCCCCCCC(CCCCCCCC)OC(CCCCCCCN(CCO)CCCCCCCC(OCCC(CCCC)CCCC)=C1CCC1)=C1CCC1.
What is the InChIKey of 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol?
The InChIKey is WLVBGUYTXOHCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H103NO3/c1-5-9-13-15-19-25-39-52(40-26-20-16-14-10-6-2)58-54(51-37-32-38-51)42-28-22-18-24-30-45-55(46-47-56)44-29-23-17-21-27-41-53(50-35-31-36-50)57-48-43-49(33-11-7-3)34-12-8-4/h49,52,56H,5-48H2,1-4H3.
What are the key properties of 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol?
2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol has a molecular weight of 814.42 g/mol, XLogP of 17.13, 44 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol is sourced from PubChem (CID 168924542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).