3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate

C49H97NO6 — CID 171564266

IUPAC3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCCCCO)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C49H97NO6/c1-5-9-13-15-22-32-45(30-20-11-7-3)37-42-55-48(53)35-24-17-18-27-39-50(40-28-19-29-41-51)44-47(52)34-25-26-36-49(54)56-43-38-46(31-21-12-8-4)33-23-16-14-10-6-2/h45-47,51-52H,5-44H2,1-4H3
InChIKeyMMRMIIKICILYGR-UHFFFAOYSA-N
MW796.32 g/mol
LogP13.30
Rot. Bonds45

About 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate

3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate (PubChem CID 171564266) has the molecular formula C49H97NO6 and a molecular weight of 796.32 g/mol. Its IUPAC name is 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate.

Molecular Properties

Compound Name3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
PubChem CID171564266
Molecular FormulaC49H97NO6
Molecular Weight796.32 g/mol
Exact Mass795.73
IUPAC Name3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCCCCO)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C49H97NO6/c1-5-9-13-15-22-32-45(30-20-11-7-3)37-42-55-48(53)35-24-17-18-27-39-50(40-28-19-29-41-51)44-47(52)34-25-26-36-49(54)56-43-38-46(31-21-12-8-4)33-23-16-14-10-6-2/h45-47,51-52H,5-44H2,1-4H3
InChIKeyMMRMIIKICILYGR-UHFFFAOYSA-N
XLogP13.30
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.32
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291
3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate
CID 171564287
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235
3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171808097
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate
CID 171564243
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752

Frequently Asked Questions

What is the IUPAC name of 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The IUPAC name of 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate (CID 171564266) is 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate.
What is the SMILES notation for 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The canonical SMILES for 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate is CCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCCCCO)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC.
What is the InChIKey of 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The InChIKey is MMRMIIKICILYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO6/c1-5-9-13-15-22-32-45(30-20-11-7-3)37-42-55-48(53)35-24-17-18-27-39-50(40-28-19-29-41-51)44-47(52)34-25-26-36-49(54)56-43-38-46(31-21-12-8-4)33-23-16-14-10-6-2/h45-47,51-52H,5-44H2,1-4H3.
What are the key properties of 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate has a molecular weight of 796.32 g/mol, XLogP of 13.30, 45 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate is sourced from PubChem (CID 171564266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).