undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate

C50H91NO6 — CID 168966476

IUPACundecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCOCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOCc1ccccc1
InChIInChI=1S/C50H91NO6/c1-4-7-10-13-16-17-18-21-33-43-56-49(52)38-29-23-30-39-51(41-44-55-45-47-34-25-22-26-35-47)40-31-24-32-42-54-46-50(53)57-48(36-27-19-14-11-8-5-2)37-28-20-15-12-9-6-3/h22,25-26,34-35,48H,4-21,23-24,27-33,36-46H2,1-3H3
InChIKeyDIBDENSFJVLBCQ-UHFFFAOYSA-N
MW802.28 g/mol
LogP13.74
Rot. Bonds44

About undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate

undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate (PubChem CID 168966476) has the molecular formula C50H91NO6 and a molecular weight of 802.28 g/mol. Its IUPAC name is undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
PubChem CID168966476
Molecular FormulaC50H91NO6
Molecular Weight802.28 g/mol
Exact Mass801.68
IUPAC Nameundecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCOCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOCc1ccccc1
InChIInChI=1S/C50H91NO6/c1-4-7-10-13-16-17-18-21-33-43-56-49(52)38-29-23-30-39-51(41-44-55-45-47-34-25-22-26-35-47)40-31-24-32-42-54-46-50(53)57-48(36-27-19-14-11-8-5-2)37-28-20-15-12-9-6-3/h22,25-26,34-35,48H,4-21,23-24,27-33,36-46H2,1-3H3
InChIKeyDIBDENSFJVLBCQ-UHFFFAOYSA-N
XLogP13.74
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.28
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate with MolForge

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Related Compounds

undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate
CID 176648341
nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 167389061
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 167147590
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate?
The IUPAC name of undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate (CID 168966476) is undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate.
What is the SMILES notation for undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate?
The canonical SMILES for undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCOCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOCc1ccccc1.
What is the InChIKey of undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate?
The InChIKey is DIBDENSFJVLBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H91NO6/c1-4-7-10-13-16-17-18-21-33-43-56-49(52)38-29-23-30-39-51(41-44-55-45-47-34-25-22-26-35-47)40-31-24-32-42-54-46-50(53)57-48(36-27-19-14-11-8-5-2)37-28-20-15-12-9-6-3/h22,25-26,34-35,48H,4-21,23-24,27-33,36-46H2,1-3H3.
What are the key properties of undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate?
undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate has a molecular weight of 802.28 g/mol, XLogP of 13.74, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate is sourced from PubChem (CID 168966476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).