octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate

C29H57NO4 — CID 169229346

IUPACoctyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
SMILESCCCCCCCCOC(=O)CCCCCCCCN(CCCCO)CCCCCCCC=O
InChIInChI=1S/C29H57NO4/c1-2-3-4-5-14-21-28-34-29(33)22-15-10-6-7-11-16-23-30(25-18-20-27-32)24-17-12-8-9-13-19-26-31/h26,32H,2-25,27-28H2,1H3
InChIKeyQLOLKYRHTMLNNE-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.23
Rot. Bonds28

About octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate

octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate (PubChem CID 169229346) has the molecular formula C29H57NO4 and a molecular weight of 483.78 g/mol. Its IUPAC name is octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate.

Molecular Properties

Compound Nameoctyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
PubChem CID169229346
Molecular FormulaC29H57NO4
Molecular Weight483.78 g/mol
Exact Mass483.43
IUPAC Nameoctyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
SMILESCCCCCCCCOC(=O)CCCCCCCCN(CCCCO)CCCCCCCC=O
InChIInChI=1S/C29H57NO4/c1-2-3-4-5-14-21-28-34-29(33)22-15-10-6-7-11-16-23-30(25-18-20-27-32)24-17-12-8-9-13-19-26-31/h26,32H,2-25,27-28H2,1H3
InChIKeyQLOLKYRHTMLNNE-UHFFFAOYSA-N
XLogP7.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.23
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

nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
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
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
9-[heptyl(4-hydroxybutyl)amino]nonanal
CID 170023056
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
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789

Frequently Asked Questions

What is the IUPAC name of octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate?
The IUPAC name of octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate (CID 169229346) is octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate.
What is the SMILES notation for octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate?
The canonical SMILES for octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate is CCCCCCCCOC(=O)CCCCCCCCN(CCCCO)CCCCCCCC=O.
What is the InChIKey of octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate?
The InChIKey is QLOLKYRHTMLNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO4/c1-2-3-4-5-14-21-28-34-29(33)22-15-10-6-7-11-16-23-30(25-18-20-27-32)24-17-12-8-9-13-19-26-31/h26,32H,2-25,27-28H2,1H3.
What are the key properties of octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate?
octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate has a molecular weight of 483.78 g/mol, XLogP of 7.23, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate is sourced from PubChem (CID 169229346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).