3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate

C24H47NO4 — CID 129286483

IUPAC3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
SMILESCCCCCCCCCN(CCCOC(=O)CCCCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H47NO4/c1-6-8-10-11-12-13-15-18-25(21-23(27)29-24(3,4)5)19-16-20-28-22(26)17-14-9-7-2/h6-21H2,1-5H3
InChIKeyHLOCJOIYQDKIAS-UHFFFAOYSA-N
MW413.64 g/mol
LogP5.89
Rot. Bonds18

About 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate

3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate (PubChem CID 129286483) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate.

Molecular Properties

Compound Name3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
PubChem CID129286483
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Name3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
SMILESCCCCCCCCCN(CCCOC(=O)CCCCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H47NO4/c1-6-8-10-11-12-13-15-18-25(21-23(27)29-24(3,4)5)19-16-20-28-22(26)17-14-9-7-2/h6-21H2,1-5H3
InChIKeyHLOCJOIYQDKIAS-UHFFFAOYSA-N
XLogP5.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
CID 129286608
tert-butyl 2-[propyl(undecyl)amino]acetate
CID 146733581
[(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
CID 142498904
3-(diethylamino)propyl octadecanoate
CID 139896219
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate
CID 129286620
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
tert-butyl octacosanoate
CID 174872722
tert-butyl 2-[butyl(2-hydroxyethyl)amino]acetate
CID 60689457
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate?
The IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate (CID 129286483) is 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate.
What is the SMILES notation for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate?
The canonical SMILES for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate is CCCCCCCCCN(CCCOC(=O)CCCCC)CC(=O)OC(C)(C)C.
What is the InChIKey of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate?
The InChIKey is HLOCJOIYQDKIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-6-8-10-11-12-13-15-18-25(21-23(27)29-24(3,4)5)19-16-20-28-22(26)17-14-9-7-2/h6-21H2,1-5H3.
What are the key properties of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate?
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate has a molecular weight of 413.64 g/mol, XLogP of 5.89, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate is sourced from PubChem (CID 129286483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).