3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate

C54H107NO6 — CID 172580368

IUPAC3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
SMILESCCCCCCCCC(CCCCCC)CCOC(=O)CCCCCCN(CCCCCO)CC(CO)CCCCC(=O)OCCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C54H107NO6/c1-5-9-13-17-19-26-36-50(34-24-15-11-7-3)41-46-60-53(58)39-28-21-22-31-43-55(44-32-23-33-45-56)48-52(49-57)38-29-30-40-54(59)61-47-42-51(35-25-16-12-8-4)37-27-20-18-14-10-6-2/h50-52,56-57H,5-49H2,1-4H3
InChIKeyMQSZXHILWKFJDV-UHFFFAOYSA-N
MW866.45 g/mol
LogP15.11
Rot. Bonds50

About 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate

3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate (PubChem CID 172580368) has the molecular formula C54H107NO6 and a molecular weight of 866.45 g/mol. Its IUPAC name is 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate.

Molecular Properties

Compound Name3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
PubChem CID172580368
Molecular FormulaC54H107NO6
Molecular Weight866.45 g/mol
Exact Mass865.81
IUPAC Name3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
SMILESCCCCCCCCC(CCCCCC)CCOC(=O)CCCCCCN(CCCCCO)CC(CO)CCCCC(=O)OCCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C54H107NO6/c1-5-9-13-17-19-26-36-50(34-24-15-11-7-3)41-46-60-53(58)39-28-21-22-31-43-55(44-32-23-33-45-56)48-52(49-57)38-29-30-40-54(59)61-47-42-51(35-25-16-12-8-4)37-27-20-18-14-10-6-2/h50-52,56-57H,5-49H2,1-4H3
InChIKeyMQSZXHILWKFJDV-UHFFFAOYSA-N
XLogP15.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.45
LogP ≤ 515.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate with MolForge

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Related Compounds

3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate
CID 178085137
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035

Frequently Asked Questions

What is the IUPAC name of 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate?
The IUPAC name of 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate (CID 172580368) is 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate.
What is the SMILES notation for 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate?
The canonical SMILES for 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate is CCCCCCCCC(CCCCCC)CCOC(=O)CCCCCCN(CCCCCO)CC(CO)CCCCC(=O)OCCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate?
The InChIKey is MQSZXHILWKFJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107NO6/c1-5-9-13-17-19-26-36-50(34-24-15-11-7-3)41-46-60-53(58)39-28-21-22-31-43-55(44-32-23-33-45-56)48-52(49-57)38-29-30-40-54(59)61-47-42-51(35-25-16-12-8-4)37-27-20-18-14-10-6-2/h50-52,56-57H,5-49H2,1-4H3.
What are the key properties of 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate?
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate has a molecular weight of 866.45 g/mol, XLogP of 15.11, 50 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate is sourced from PubChem (CID 172580368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).