heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate

C46H91NO5 — CID 170382134

IUPACheptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate
SMILESCCCCCCCCCCC(C)OC(=O)OCCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO5/c1-6-10-13-16-19-20-22-29-36-43(5)51-46(49)50-42-35-28-27-34-41-47(9-4)40-33-26-21-25-32-39-45(48)52-44(37-30-23-17-14-11-7-2)38-31-24-18-15-12-8-3/h43-44H,6-42H2,1-5H3
InChIKeySOPNQSORWLQHCL-UHFFFAOYSA-N
MW738.24 g/mol
LogP14.69
Rot. Bonds41

About heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate

heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate (PubChem CID 170382134) has the molecular formula C46H91NO5 and a molecular weight of 738.24 g/mol. Its IUPAC name is heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate
PubChem CID170382134
Molecular FormulaC46H91NO5
Molecular Weight738.24 g/mol
Exact Mass737.69
IUPAC Nameheptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate
SMILESCCCCCCCCCCC(C)OC(=O)OCCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO5/c1-6-10-13-16-19-20-22-29-36-43(5)51-46(49)50-42-35-28-27-34-41-47(9-4)40-33-26-21-25-32-39-45(48)52-44(37-30-23-17-14-11-7-2)38-31-24-18-15-12-8-3/h43-44H,6-42H2,1-5H3
InChIKeySOPNQSORWLQHCL-UHFFFAOYSA-N
XLogP14.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.24
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
CID 118168927
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185
heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum
CID 156709898
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate (CID 170382134) is heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate is CCCCCCCCCCC(C)OC(=O)OCCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate?
The InChIKey is SOPNQSORWLQHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO5/c1-6-10-13-16-19-20-22-29-36-43(5)51-46(49)50-42-35-28-27-34-41-47(9-4)40-33-26-21-25-32-39-45(48)52-44(37-30-23-17-14-11-7-2)38-31-24-18-15-12-8-3/h43-44H,6-42H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate?
heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate has a molecular weight of 738.24 g/mol, XLogP of 14.69, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate is sourced from PubChem (CID 170382134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).