undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate

C54H107NO5 — CID 176602396

IUPACundecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
SMILESCCCCCCCCCCCOC(=O)CCCCC(C)(C)CCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C54H107NO5/c1-6-9-12-15-18-21-24-30-39-50-59-52(57)42-34-35-44-54(4,5)45-48-55(47-37-38-49-56)46-36-29-25-28-33-43-53(58)60-51(40-31-26-22-19-16-13-10-7-2)41-32-27-23-20-17-14-11-8-3/h51,56H,6-50H2,1-5H3
InChIKeyXKZHYTAFWYDBKU-UHFFFAOYSA-N
MW850.45 g/mol
LogP16.43
Rot. Bonds49

About undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate

undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate (PubChem CID 176602396) has the molecular formula C54H107NO5 and a molecular weight of 850.45 g/mol. Its IUPAC name is undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate.

Molecular Properties

Compound Nameundecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
PubChem CID176602396
Molecular FormulaC54H107NO5
Molecular Weight850.45 g/mol
Exact Mass849.81
IUPAC Nameundecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
SMILESCCCCCCCCCCCOC(=O)CCCCC(C)(C)CCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C54H107NO5/c1-6-9-12-15-18-21-24-30-39-50-59-52(57)42-34-35-44-54(4,5)45-48-55(47-37-38-49-56)46-36-29-25-28-33-43-53(58)60-51(40-31-26-22-19-16-13-10-7-2)41-32-27-23-20-17-14-11-8-3/h51,56H,6-50H2,1-5H3
InChIKeyXKZHYTAFWYDBKU-UHFFFAOYSA-N
XLogP16.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.45
LogP ≤ 516.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
CID 176602895
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-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076

Frequently Asked Questions

What is the IUPAC name of undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate?
The IUPAC name of undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate (CID 176602396) is undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate.
What is the SMILES notation for undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate?
The canonical SMILES for undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate is CCCCCCCCCCCOC(=O)CCCCC(C)(C)CCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate?
The InChIKey is XKZHYTAFWYDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107NO5/c1-6-9-12-15-18-21-24-30-39-50-59-52(57)42-34-35-44-54(4,5)45-48-55(47-37-38-49-56)46-36-29-25-28-33-43-53(58)60-51(40-31-26-22-19-16-13-10-7-2)41-32-27-23-20-17-14-11-8-3/h51,56H,6-50H2,1-5H3.
What are the key properties of undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate?
undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate has a molecular weight of 850.45 g/mol, XLogP of 16.43, 49 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate is sourced from PubChem (CID 176602396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).