[3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate

C46H83NO5 — CID 176949236

IUPAC[3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate
SMILESCCCCCCCCCCCCCCCc1cc(OCC(CC)CCCC)cc(OC(=O)C(C)(C)OCCCCCN(CCO)CCC2CCC2)c1
InChIInChI=1S/C46H83NO5/c1-6-9-11-12-13-14-15-16-17-18-19-20-22-27-42-36-43(50-39-40(8-3)26-10-7-2)38-44(37-42)52-45(49)46(4,5)51-35-24-21-23-31-47(33-34-48)32-30-41-28-25-29-41/h36-38,40-41,48H,6-35,39H2,1-5H3
InChIKeyBKJSGVTUQNGTKZ-UHFFFAOYSA-N
MW730.17 g/mol
LogP12.27
Rot. Bonds35

About [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate

[3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate (PubChem CID 176949236) has the molecular formula C46H83NO5 and a molecular weight of 730.17 g/mol. Its IUPAC name is [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate.

Molecular Properties

Compound Name[3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate
PubChem CID176949236
Molecular FormulaC46H83NO5
Molecular Weight730.17 g/mol
Exact Mass729.63
IUPAC Name[3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate
SMILESCCCCCCCCCCCCCCCc1cc(OCC(CC)CCCC)cc(OC(=O)C(C)(C)OCCCCCN(CCO)CCC2CCC2)c1
InChIInChI=1S/C46H83NO5/c1-6-9-11-12-13-14-15-16-17-18-19-20-22-27-42-36-43(50-39-40(8-3)26-10-7-2)38-44(37-42)52-45(49)46(4,5)51-35-24-21-23-31-47(33-34-48)32-30-41-28-25-29-41/h36-38,40-41,48H,6-35,39H2,1-5H3
InChIKeyBKJSGVTUQNGTKZ-UHFFFAOYSA-N
XLogP12.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.17
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol
CID 176949205
2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 139033189
undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070177
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
1,4-bis(2-cyclohexylethoxy)-2,5-dimethylbenzene;1,4-bis(cyclohexylmethoxy)-2,5-dimethylbenzene;1,4-bis(2-ethylhexoxy)-2,5-dimethylbenzene;1,4-dimethyl-2,5-dioctoxybenzene
CID 162024464
4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate
CID 177180268
2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol
CID 176949214
6-[2-[cyclobutyl-[5-(3-octylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
CID 169317775
N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine
CID 163389061

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate?
The IUPAC name of [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate (CID 176949236) is [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate.
What is the SMILES notation for [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate?
The canonical SMILES for [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate is CCCCCCCCCCCCCCCc1cc(OCC(CC)CCCC)cc(OC(=O)C(C)(C)OCCCCCN(CCO)CCC2CCC2)c1.
What is the InChIKey of [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate?
The InChIKey is BKJSGVTUQNGTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H83NO5/c1-6-9-11-12-13-14-15-16-17-18-19-20-22-27-42-36-43(50-39-40(8-3)26-10-7-2)38-44(37-42)52-45(49)46(4,5)51-35-24-21-23-31-47(33-34-48)32-30-41-28-25-29-41/h36-38,40-41,48H,6-35,39H2,1-5H3.
What are the key properties of [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate?
[3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate has a molecular weight of 730.17 g/mol, XLogP of 12.27, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylhexoxy)-5-pentadecylphenyl] 2-[5-[2-cyclobutylethyl(2-hydroxyethyl)amino]pentoxy]-2-methylpropanoate is sourced from PubChem (CID 176949236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).