decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate

C28H55NO4 — CID 166923339

IUPACdecan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCCCN(CCO)CCCCCCCC=O
InChIInChI=1S/C28H55NO4/c1-3-4-5-6-10-15-20-27(2)33-28(32)21-16-11-9-13-18-23-29(24-26-31)22-17-12-7-8-14-19-25-30/h25,27,31H,3-24,26H2,1-2H3
InChIKeyJBZRVYGMNAUDJE-UHFFFAOYSA-N
MW469.75 g/mol
LogP6.84
Rot. Bonds26

About decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate

decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate (PubChem CID 166923339) has the molecular formula C28H55NO4 and a molecular weight of 469.75 g/mol. Its IUPAC name is decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namedecan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
PubChem CID166923339
Molecular FormulaC28H55NO4
Molecular Weight469.75 g/mol
Exact Mass469.41
IUPAC Namedecan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCCCN(CCO)CCCCCCCC=O
InChIInChI=1S/C28H55NO4/c1-3-4-5-6-10-15-20-27(2)33-28(32)21-16-11-9-13-18-23-29(24-26-31)22-17-12-7-8-14-19-25-30/h25,27,31H,3-24,26H2,1-2H3
InChIKeyJBZRVYGMNAUDJE-UHFFFAOYSA-N
XLogP6.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate
CID 167147603
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
CID 167418919
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894

Frequently Asked Questions

What is the IUPAC name of decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate?
The IUPAC name of decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate (CID 166923339) is decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate.
What is the SMILES notation for decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate?
The canonical SMILES for decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate is CCCCCCCCC(C)OC(=O)CCCCCCCN(CCO)CCCCCCCC=O.
What is the InChIKey of decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate?
The InChIKey is JBZRVYGMNAUDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO4/c1-3-4-5-6-10-15-20-27(2)33-28(32)21-16-11-9-13-18-23-29(24-26-31)22-17-12-7-8-14-19-25-30/h25,27,31H,3-24,26H2,1-2H3.
What are the key properties of decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate?
decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate has a molecular weight of 469.75 g/mol, XLogP of 6.84, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 166923339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).