6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate

C57H113NO4 — CID 156751276

IUPAC6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
SMILESC=C(OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)C(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C57H113NO4/c1-6-10-14-18-22-24-28-35-45-55(44-34-26-20-16-12-8-3)54(5)61-52-42-32-30-38-48-58(50-40-41-51-59)49-39-31-33-43-53-62-57(60)56(46-36-27-21-17-13-9-4)47-37-29-25-23-19-15-11-7-2/h55-56,59H,5-53H2,1-4H3
InChIKeyOAEAQTKZWZCEJN-UHFFFAOYSA-N
MW876.53 g/mol
LogP18.05
Rot. Bonds53

About 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate

6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate (PubChem CID 156751276) has the molecular formula C57H113NO4 and a molecular weight of 876.53 g/mol. Its IUPAC name is 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate.

Molecular Properties

Compound Name6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
PubChem CID156751276
Molecular FormulaC57H113NO4
Molecular Weight876.53 g/mol
Exact Mass875.87
IUPAC Name6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
SMILESC=C(OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)C(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C57H113NO4/c1-6-10-14-18-22-24-28-35-45-55(44-34-26-20-16-12-8-3)54(5)61-52-42-32-30-38-48-58(50-40-41-51-59)49-39-31-33-43-53-62-57(60)56(46-36-27-21-17-13-9-4)47-37-29-25-23-19-15-11-7-2/h55-56,59H,5-53H2,1-4H3
InChIKeyOAEAQTKZWZCEJN-UHFFFAOYSA-N
XLogP18.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds53
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.53
LogP ≤ 518.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate
CID 170567551
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate?
The IUPAC name of 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate (CID 156751276) is 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate.
What is the SMILES notation for 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate?
The canonical SMILES for 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate is C=C(OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCC)CCCCCCCCCC)C(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate?
The InChIKey is OAEAQTKZWZCEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113NO4/c1-6-10-14-18-22-24-28-35-45-55(44-34-26-20-16-12-8-3)54(5)61-52-42-32-30-38-48-58(50-40-41-51-59)49-39-31-33-43-53-62-57(60)56(46-36-27-21-17-13-9-4)47-37-29-25-23-19-15-11-7-2/h55-56,59H,5-53H2,1-4H3.
What are the key properties of 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate?
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate has a molecular weight of 876.53 g/mol, XLogP of 18.05, 53 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate is sourced from PubChem (CID 156751276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).