nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate

C25H49NO4 — CID 171813855

IUPACnonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
SMILESCCCCCCCCCOC(=O)CCCCN(CCCO)CCCCCCCC=O
InChIInChI=1S/C25H49NO4/c1-2-3-4-5-8-11-16-24-30-25(29)18-12-14-20-26(21-17-23-28)19-13-9-6-7-10-15-22-27/h22,28H,2-21,23-24H2,1H3
InChIKeyKJHGIECDVQINNQ-UHFFFAOYSA-N
MW427.67 g/mol
LogP5.67
Rot. Bonds24

About nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate

nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate (PubChem CID 171813855) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate.

Molecular Properties

Compound Namenonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
PubChem CID171813855
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Namenonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
SMILESCCCCCCCCCOC(=O)CCCCN(CCCO)CCCCCCCC=O
InChIInChI=1S/C25H49NO4/c1-2-3-4-5-8-11-16-24-30-25(29)18-12-14-20-26(21-17-23-28)19-13-9-6-7-10-15-22-27/h22,28H,2-21,23-24H2,1H3
InChIKeyKJHGIECDVQINNQ-UHFFFAOYSA-N
XLogP5.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 55.67
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

octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
CID 169229346
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 167224204
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302

Frequently Asked Questions

What is the IUPAC name of nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate?
The IUPAC name of nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate (CID 171813855) is nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate.
What is the SMILES notation for nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate?
The canonical SMILES for nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate is CCCCCCCCCOC(=O)CCCCN(CCCO)CCCCCCCC=O.
What is the InChIKey of nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate?
The InChIKey is KJHGIECDVQINNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-2-3-4-5-8-11-16-24-30-25(29)18-12-14-20-26(21-17-23-28)19-13-9-6-7-10-15-22-27/h22,28H,2-21,23-24H2,1H3.
What are the key properties of nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate?
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate has a molecular weight of 427.67 g/mol, XLogP of 5.67, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate is sourced from PubChem (CID 171813855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).