decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate

C46H91NO5 — CID 166923378

IUPACdecyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C46H91NO5/c1-4-7-10-13-16-18-27-34-43-51-45(49)37-30-23-19-25-32-39-47(41-42-48)40-33-26-20-24-31-38-46(50)52-44(35-28-21-15-12-9-6-3)36-29-22-17-14-11-8-5-2/h44,48H,4-43H2,1-3H3
InChIKeyWIAGBTUGWSOFJG-UHFFFAOYSA-N
MW738.24 g/mol
LogP13.45
Rot. Bonds43

About decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate

decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 166923378) has the molecular formula C46H91NO5 and a molecular weight of 738.24 g/mol. Its IUPAC name is decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namedecyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID166923378
Molecular FormulaC46H91NO5
Molecular Weight738.24 g/mol
Exact Mass737.69
IUPAC Namedecyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C46H91NO5/c1-4-7-10-13-16-18-27-34-43-51-45(49)37-30-23-19-25-32-39-47(41-42-48)40-33-26-20-24-31-38-46(50)52-44(35-28-21-15-12-9-6-3)36-29-22-17-14-11-8-5-2/h44,48H,4-43H2,1-3H3
InChIKeyWIAGBTUGWSOFJG-UHFFFAOYSA-N
XLogP13.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.24
LogP ≤ 513.45
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

heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
4-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl] 1-O-undecyl butanedioate
CID 167427672

Frequently Asked Questions

What is the IUPAC name of decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 166923378) is decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC.
What is the InChIKey of decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is WIAGBTUGWSOFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO5/c1-4-7-10-13-16-18-27-34-43-51-45(49)37-30-23-19-25-32-39-47(41-42-48)40-33-26-20-24-31-38-46(50)52-44(35-28-21-15-12-9-6-3)36-29-22-17-14-11-8-5-2/h44,48H,4-43H2,1-3H3.
What are the key properties of decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate?
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 738.24 g/mol, XLogP of 13.45, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 166923378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).