heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate

C46H91NO5 — CID 176602839

IUPACheptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCC(C)(C)CCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO5/c1-6-9-12-15-18-19-20-23-31-42-51-44(49)34-27-24-29-38-47(40-41-48)39-30-28-36-46(4,5)37-35-45(50)52-43(32-25-21-16-13-10-7-2)33-26-22-17-14-11-8-3/h43,48H,6-42H2,1-5H3
InChIKeyVGWGVOVVQLWOHY-UHFFFAOYSA-N
MW738.24 g/mol
LogP13.30
Rot. Bonds41

About heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate

heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate (PubChem CID 176602839) has the molecular formula C46H91NO5 and a molecular weight of 738.24 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
PubChem CID176602839
Molecular FormulaC46H91NO5
Molecular Weight738.24 g/mol
Exact Mass737.69
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCC(C)(C)CCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO5/c1-6-9-12-15-18-19-20-23-31-42-51-44(49)34-27-24-29-38-47(40-41-48)39-30-28-36-46(4,5)37-35-45(50)52-43(32-25-21-16-13-10-7-2)33-26-22-17-14-11-8-3/h43,48H,6-42H2,1-5H3
InChIKeyVGWGVOVVQLWOHY-UHFFFAOYSA-N
XLogP13.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.24
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
CID 176602895
undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
CID 176602396
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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate (CID 176602839) is heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCC(C)(C)CCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate?
The InChIKey is VGWGVOVVQLWOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO5/c1-6-9-12-15-18-19-20-23-31-42-51-44(49)34-27-24-29-38-47(40-41-48)39-30-28-36-46(4,5)37-35-45(50)52-43(32-25-21-16-13-10-7-2)33-26-22-17-14-11-8-3/h43,48H,6-42H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate?
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate has a molecular weight of 738.24 g/mol, XLogP of 13.30, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate is sourced from PubChem (CID 176602839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).