undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate

C30H59NO4 — CID 155720171

IUPACundecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
SMILESCCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCO)CCCCCCCC=O
InChIInChI=1S/C30H59NO4/c1-3-5-6-10-15-22-29(21-4-2)35-30(34)23-16-11-9-13-18-25-31(26-20-28-33)24-17-12-7-8-14-19-27-32/h27,29,33H,3-26,28H2,1-2H3
InChIKeyGBWNUTHRLLVYQL-UHFFFAOYSA-N
MW497.81 g/mol
LogP7.62
Rot. Bonds28

About undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate

undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate (PubChem CID 155720171) has the molecular formula C30H59NO4 and a molecular weight of 497.81 g/mol. Its IUPAC name is undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameundecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
PubChem CID155720171
Molecular FormulaC30H59NO4
Molecular Weight497.81 g/mol
Exact Mass497.44
IUPAC Nameundecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
SMILESCCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCO)CCCCCCCC=O
InChIInChI=1S/C30H59NO4/c1-3-5-6-10-15-22-29(21-4-2)35-30(34)23-16-11-9-13-18-25-31(26-20-28-33)24-17-12-7-8-14-19-27-32/h27,29,33H,3-26,28H2,1-2H3
InChIKeyGBWNUTHRLLVYQL-UHFFFAOYSA-N
XLogP7.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 57.62
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

heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
heptadecan-9-yl 8-[hexyl(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(nonyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(octadecyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(octyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(tetradecyl)amino]octanoate;heptadecan-9-yl 8-[3-hydroxypropyl(nonyl)amino]octanoate
CID 158415318
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917

Frequently Asked Questions

What is the IUPAC name of undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate?
The IUPAC name of undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate (CID 155720171) is undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate.
What is the SMILES notation for undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate?
The canonical SMILES for undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate is CCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCO)CCCCCCCC=O.
What is the InChIKey of undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate?
The InChIKey is GBWNUTHRLLVYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO4/c1-3-5-6-10-15-22-29(21-4-2)35-30(34)23-16-11-9-13-18-25-31(26-20-28-33)24-17-12-7-8-14-19-27-32/h27,29,33H,3-26,28H2,1-2H3.
What are the key properties of undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate?
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate has a molecular weight of 497.81 g/mol, XLogP of 7.62, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 155720171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).