8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate

C49H97NO6 — CID 176758936

IUPAC8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCCCCO)CCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C49H97NO6/c1-4-7-10-13-15-16-17-22-30-39-47(38-29-12-9-6-3)56-49(53)55-46-37-27-21-19-25-33-42-50(43-34-28-35-44-51)41-32-24-18-20-26-36-45-54-48(52)40-31-23-14-11-8-5-2/h47,51H,4-46H2,1-3H3
InChIKeyUKQAIZONUZKDKT-UHFFFAOYSA-N
MW796.32 g/mol
LogP14.84
Rot. Bonds46

About 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate

8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate (PubChem CID 176758936) has the molecular formula C49H97NO6 and a molecular weight of 796.32 g/mol. Its IUPAC name is 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate.

Molecular Properties

Compound Name8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
PubChem CID176758936
Molecular FormulaC49H97NO6
Molecular Weight796.32 g/mol
Exact Mass795.73
IUPAC Name8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCCCCO)CCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C49H97NO6/c1-4-7-10-13-15-16-17-22-30-39-47(38-29-12-9-6-3)56-49(53)55-46-37-27-21-19-25-33-42-50(43-34-28-35-44-51)41-32-24-18-20-26-36-45-54-48(52)40-31-23-14-11-8-5-2/h47,51H,4-46H2,1-3H3
InChIKeyUKQAIZONUZKDKT-UHFFFAOYSA-N
XLogP14.84
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.32
LogP ≤ 514.84
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

nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
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

Frequently Asked Questions

What is the IUPAC name of 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate?
The IUPAC name of 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate (CID 176758936) is 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate.
What is the SMILES notation for 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate?
The canonical SMILES for 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate is CCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCCN(CCCCCO)CCCCCCCCOC(=O)CCCCCCCC.
What is the InChIKey of 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate?
The InChIKey is UKQAIZONUZKDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO6/c1-4-7-10-13-15-16-17-22-30-39-47(38-29-12-9-6-3)56-49(53)55-46-37-27-21-19-25-33-42-50(43-34-28-35-44-51)41-32-24-18-20-26-36-45-54-48(52)40-31-23-14-11-8-5-2/h47,51H,4-46H2,1-3H3.
What are the key properties of 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate?
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate has a molecular weight of 796.32 g/mol, XLogP of 14.84, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate is sourced from PubChem (CID 176758936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).