[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate

C51H99NO5 — CID 168857952

IUPAC[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCC(CCCCN(CCO)C1CCC1)COC(=O)CC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H99NO5/c1-5-9-13-17-21-25-32-46(33-26-22-18-14-10-6-2)42-50(54)56-44-48(36-29-30-39-52(40-41-53)49-37-31-38-49)45-57-51(55)43-47(34-27-23-19-15-11-7-3)35-28-24-20-16-12-8-4/h46-49,53H,5-45H2,1-4H3
InChIKeyLTIQJZGNEPUZDU-UHFFFAOYSA-N
MW806.35 g/mol
LogP14.72
Rot. Bonds44

About [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate

[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate (PubChem CID 168857952) has the molecular formula C51H99NO5 and a molecular weight of 806.35 g/mol. Its IUPAC name is [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate.

Molecular Properties

Compound Name[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
PubChem CID168857952
Molecular FormulaC51H99NO5
Molecular Weight806.35 g/mol
Exact Mass805.75
IUPAC Name[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCC(CCCCN(CCO)C1CCC1)COC(=O)CC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H99NO5/c1-5-9-13-17-21-25-32-46(33-26-22-18-14-10-6-2)42-50(54)56-44-48(36-29-30-39-52(40-41-53)49-37-31-38-49)45-57-51(55)43-47(34-27-23-19-15-11-7-3)35-28-24-20-16-12-8-4/h46-49,53H,5-45H2,1-4H3
InChIKeyLTIQJZGNEPUZDU-UHFFFAOYSA-N
XLogP14.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.35
LogP ≤ 514.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857923
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168858066
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773540
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 171770888
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496

Frequently Asked Questions

What is the IUPAC name of [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate?
The IUPAC name of [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate (CID 168857952) is [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate.
What is the SMILES notation for [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate?
The canonical SMILES for [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate is CCCCCCCCC(CCCCCCCC)CC(=O)OCC(CCCCN(CCO)C1CCC1)COC(=O)CC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate?
The InChIKey is LTIQJZGNEPUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99NO5/c1-5-9-13-17-21-25-32-46(33-26-22-18-14-10-6-2)42-50(54)56-44-48(36-29-30-39-52(40-41-53)49-37-31-38-49)45-57-51(55)43-47(34-27-23-19-15-11-7-3)35-28-24-20-16-12-8-4/h46-49,53H,5-45H2,1-4H3.
What are the key properties of [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate?
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate has a molecular weight of 806.35 g/mol, XLogP of 14.72, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate is sourced from PubChem (CID 168857952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).