[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate

C51H101NO5 — CID 176602868

IUPAC[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
SMILESCCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C51H101NO5/c1-6-9-12-15-18-21-25-31-40-49(54)56-47-51(4,5)42-33-28-35-44-52(45-36-37-46-53)43-34-27-22-26-32-41-50(55)57-48(38-29-23-19-16-13-10-7-2)39-30-24-20-17-14-11-8-3/h48,53H,6-47H2,1-5H3
InChIKeyQIBBETWUSSSSQN-UHFFFAOYSA-N
MW808.37 g/mol
LogP15.26
Rot. Bonds46

About [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate

[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate (PubChem CID 176602868) has the molecular formula C51H101NO5 and a molecular weight of 808.37 g/mol. Its IUPAC name is [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate.

Molecular Properties

Compound Name[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
PubChem CID176602868
Molecular FormulaC51H101NO5
Molecular Weight808.37 g/mol
Exact Mass807.77
IUPAC Name[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
SMILESCCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C51H101NO5/c1-6-9-12-15-18-21-25-31-40-49(54)56-47-51(4,5)42-33-28-35-44-52(45-36-37-46-53)43-34-27-22-26-32-41-50(55)57-48(38-29-23-19-16-13-10-7-2)39-30-24-20-17-14-11-8-3/h48,53H,6-47H2,1-5H3
InChIKeyQIBBETWUSSSSQN-UHFFFAOYSA-N
XLogP15.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 515.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate with MolForge

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Launch Full Analysis

Related Compounds

undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
CID 176602396
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
CID 176602895
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate
CID 176602392
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
[7-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602846
[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602867

Frequently Asked Questions

What is the IUPAC name of [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate?
The IUPAC name of [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate (CID 176602868) is [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate.
What is the SMILES notation for [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate?
The canonical SMILES for [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate is CCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate?
The InChIKey is QIBBETWUSSSSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101NO5/c1-6-9-12-15-18-21-25-31-40-49(54)56-47-51(4,5)42-33-28-35-44-52(45-36-37-46-53)43-34-27-22-26-32-41-50(55)57-48(38-29-23-19-16-13-10-7-2)39-30-24-20-17-14-11-8-3/h48,53H,6-47H2,1-5H3.
What are the key properties of [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate?
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate has a molecular weight of 808.37 g/mol, XLogP of 15.26, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate is sourced from PubChem (CID 176602868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).