nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate

C44H85NO6 — CID 171765069

IUPACnonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CCOC(C)=O
InChIInChI=1S/C44H85NO6/c1-5-8-11-14-16-24-31-39-50-43(47)34-27-20-17-22-29-36-45(38-40-49-41(4)46)37-30-23-18-21-28-35-44(48)51-42(32-25-13-10-7-3)33-26-19-15-12-9-6-2/h42H,5-40H2,1-4H3
InChIKeyKGXDROCUQSSXJF-UHFFFAOYSA-N
MW724.16 g/mol
LogP12.46
Rot. Bonds40

About nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate

nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate (PubChem CID 171765069) has the molecular formula C44H85NO6 and a molecular weight of 724.16 g/mol. Its IUPAC name is nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
PubChem CID171765069
Molecular FormulaC44H85NO6
Molecular Weight724.16 g/mol
Exact Mass723.64
IUPAC Namenonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CCOC(C)=O
InChIInChI=1S/C44H85NO6/c1-5-8-11-14-16-24-31-39-50-43(47)34-27-20-17-22-29-36-45(38-40-49-41(4)46)37-30-23-18-21-28-35-44(48)51-42(32-25-13-10-7-3)33-26-19-15-12-9-6-2/h42H,5-40H2,1-4H3
InChIKeyKGXDROCUQSSXJF-UHFFFAOYSA-N
XLogP12.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.16
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl] 1-O-undecyl butanedioate
CID 167427672
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
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
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate?
The IUPAC name of nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate (CID 171765069) is nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CCOC(C)=O.
What is the InChIKey of nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate?
The InChIKey is KGXDROCUQSSXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85NO6/c1-5-8-11-14-16-24-31-39-50-43(47)34-27-20-17-22-29-36-45(38-40-49-41(4)46)37-30-23-18-21-28-35-44(48)51-42(32-25-13-10-7-3)33-26-19-15-12-9-6-2/h42H,5-40H2,1-4H3.
What are the key properties of nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate?
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate has a molecular weight of 724.16 g/mol, XLogP of 12.46, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 171765069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).