heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate

C46H91NO6 — CID 172948289

IUPACheptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate
SMILESCCCCCCCCCCCOCCOC(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO6/c1-4-7-10-13-16-17-18-24-32-41-51-42-43-52-45(49)35-29-25-31-38-47(39-40-48)37-30-23-19-22-28-36-46(50)53-44(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h44,48H,4-43H2,1-3H3
InChIKeyFELOHJNMRPJDQG-UHFFFAOYSA-N
MW754.23 g/mol
LogP12.69
Rot. Bonds44

About heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate

heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate (PubChem CID 172948289) has the molecular formula C46H91NO6 and a molecular weight of 754.23 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate
PubChem CID172948289
Molecular FormulaC46H91NO6
Molecular Weight754.23 g/mol
Exact Mass753.68
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate
SMILESCCCCCCCCCCCOCCOC(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO6/c1-4-7-10-13-16-17-18-24-32-41-51-42-43-52-45(49)35-29-25-31-38-47(39-40-48)37-30-23-19-22-28-36-46(50)53-44(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h44,48H,4-43H2,1-3H3
InChIKeyFELOHJNMRPJDQG-UHFFFAOYSA-N
XLogP12.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.23
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate (CID 172948289) is heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate is CCCCCCCCCCCOCCOC(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate?
The InChIKey is FELOHJNMRPJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO6/c1-4-7-10-13-16-17-18-24-32-41-51-42-43-52-45(49)35-29-25-31-38-47(39-40-48)37-30-23-19-22-28-36-46(50)53-44(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h44,48H,4-43H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate?
heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate has a molecular weight of 754.23 g/mol, XLogP of 12.69, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate is sourced from PubChem (CID 172948289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).