butyl 5-[nonyl(2-oxoethyl)amino]pentanoate

C20H39NO3 — CID 168924532

IUPACbutyl 5-[nonyl(2-oxoethyl)amino]pentanoate
SMILESCCCCCCCCCN(CC=O)CCCCC(=O)OCCCC
InChIInChI=1S/C20H39NO3/c1-3-5-7-8-9-10-12-15-21(17-18-22)16-13-11-14-20(23)24-19-6-4-2/h18H,3-17,19H2,1-2H3
InChIKeyXSYQLNRREBTUJN-UHFFFAOYSA-N
MW341.54 g/mol
LogP4.75
Rot. Bonds18

About butyl 5-[nonyl(2-oxoethyl)amino]pentanoate

butyl 5-[nonyl(2-oxoethyl)amino]pentanoate (PubChem CID 168924532) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is butyl 5-[nonyl(2-oxoethyl)amino]pentanoate.

Molecular Properties

Compound Namebutyl 5-[nonyl(2-oxoethyl)amino]pentanoate
PubChem CID168924532
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Namebutyl 5-[nonyl(2-oxoethyl)amino]pentanoate
SMILESCCCCCCCCCN(CC=O)CCCCC(=O)OCCCC
InChIInChI=1S/C20H39NO3/c1-3-5-7-8-9-10-12-15-21(17-18-22)16-13-11-14-20(23)24-19-6-4-2/h18H,3-17,19H2,1-2H3
InChIKeyXSYQLNRREBTUJN-UHFFFAOYSA-N
XLogP4.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
CID 169229346
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
3-(diethylamino)propyl octadecanoate
CID 139896219
butyl hexadecanoate;oxirane
CID 174596591
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974

Frequently Asked Questions

What is the IUPAC name of butyl 5-[nonyl(2-oxoethyl)amino]pentanoate?
The IUPAC name of butyl 5-[nonyl(2-oxoethyl)amino]pentanoate (CID 168924532) is butyl 5-[nonyl(2-oxoethyl)amino]pentanoate.
What is the SMILES notation for butyl 5-[nonyl(2-oxoethyl)amino]pentanoate?
The canonical SMILES for butyl 5-[nonyl(2-oxoethyl)amino]pentanoate is CCCCCCCCCN(CC=O)CCCCC(=O)OCCCC.
What is the InChIKey of butyl 5-[nonyl(2-oxoethyl)amino]pentanoate?
The InChIKey is XSYQLNRREBTUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-3-5-7-8-9-10-12-15-21(17-18-22)16-13-11-14-20(23)24-19-6-4-2/h18H,3-17,19H2,1-2H3.
What are the key properties of butyl 5-[nonyl(2-oxoethyl)amino]pentanoate?
butyl 5-[nonyl(2-oxoethyl)amino]pentanoate has a molecular weight of 341.54 g/mol, XLogP of 4.75, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[nonyl(2-oxoethyl)amino]pentanoate is sourced from PubChem (CID 168924532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).