8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate

C50H99NO6 — CID 176758883

IUPAC8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C50H99NO6/c1-4-7-10-13-16-18-20-26-33-40-48(39-32-25-19-17-14-11-8-5-2)57-50(54)56-47-38-31-24-22-29-36-43-51(44-45-52)42-35-28-21-23-30-37-46-55-49(53)41-34-27-15-12-9-6-3/h48,52H,4-47H2,1-3H3
InChIKeyKEOLBIKEMBQCCO-UHFFFAOYSA-N
MW810.34 g/mol
LogP15.23
Rot. Bonds47

About 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate

8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate (PubChem CID 176758883) has the molecular formula C50H99NO6 and a molecular weight of 810.34 g/mol. Its IUPAC name is 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate.

Molecular Properties

Compound Name8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
PubChem CID176758883
Molecular FormulaC50H99NO6
Molecular Weight810.34 g/mol
Exact Mass809.75
IUPAC Name8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C50H99NO6/c1-4-7-10-13-16-18-20-26-33-40-48(39-32-25-19-17-14-11-8-5-2)57-50(54)56-47-38-31-24-22-29-36-43-51(44-45-52)42-35-28-21-23-30-37-46-55-49(53)41-34-27-15-12-9-6-3/h48,52H,4-47H2,1-3H3
InChIKeyKEOLBIKEMBQCCO-UHFFFAOYSA-N
XLogP15.23
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.34
LogP ≤ 515.23
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-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
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 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate?
The IUPAC name of 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate (CID 176758883) is 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate.
What is the SMILES notation for 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate?
The canonical SMILES for 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate is CCCCCCCCCCCC(CCCCCCCCCC)OC(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)CCCCCCCC.
What is the InChIKey of 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate?
The InChIKey is KEOLBIKEMBQCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99NO6/c1-4-7-10-13-16-18-20-26-33-40-48(39-32-25-19-17-14-11-8-5-2)57-50(54)56-47-38-31-24-22-29-36-43-51(44-45-52)42-35-28-21-23-30-37-46-55-49(53)41-34-27-15-12-9-6-3/h48,52H,4-47H2,1-3H3.
What are the key properties of 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate?
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate has a molecular weight of 810.34 g/mol, XLogP of 15.23, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate is sourced from PubChem (CID 176758883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).