pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate

C24H47NO4 — CID 129286608

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

About pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate

pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate (PubChem CID 129286608) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate.

Molecular Properties

Compound Namepentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
PubChem CID129286608
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Namepentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
SMILESCCCCCCCCCN(CCCC(=O)OCCCCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H47NO4/c1-6-8-10-11-12-13-14-18-25(21-23(27)29-24(3,4)5)19-16-17-22(26)28-20-15-9-7-2/h6-21H2,1-5H3
InChIKeyHSBVPPGDUZALOV-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

3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
CID 129286483
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
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
CID 129286239
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
tert-butyl 4-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]piperidine-1-carboxylate
CID 129293457
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
CID 171586143
tert-butyl 2-[butyl(2-hydroxyethyl)amino]acetate
CID 60689457

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate?
The IUPAC name of pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate (CID 129286608) is pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate.
What is the SMILES notation for pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate?
The canonical SMILES for pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate is CCCCCCCCCN(CCCC(=O)OCCCCC)CC(=O)OC(C)(C)C.
What is the InChIKey of pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate?
The InChIKey is HSBVPPGDUZALOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-6-8-10-11-12-13-14-18-25(21-23(27)29-24(3,4)5)19-16-17-22(26)28-20-15-9-7-2/h6-21H2,1-5H3.
What are the key properties of pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate?
pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate 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 pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate is sourced from PubChem (CID 129286608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).