nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C47H85NO5 — CID 169030195

IUPACnonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCc1ccc(CCCCCC)c(CCCCCC)c1
InChIInChI=1S/C47H85NO5/c1-4-7-10-13-14-21-28-40-52-46(50)31-24-17-15-19-26-36-48(38-39-49)37-27-20-16-18-25-32-47(51)53-41-35-43-33-34-44(29-22-11-8-5-2)45(42-43)30-23-12-9-6-3/h33-34,42,49H,4-32,35-41H2,1-3H3
InChIKeyCVZUTSKZBNEOEK-UHFFFAOYSA-N
MW744.20 g/mol
LogP12.29
Rot. Bonds39

About nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 169030195) has the molecular formula C47H85NO5 and a molecular weight of 744.20 g/mol. Its IUPAC name is nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID169030195
Molecular FormulaC47H85NO5
Molecular Weight744.20 g/mol
Exact Mass743.64
IUPAC Namenonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCc1ccc(CCCCCC)c(CCCCCC)c1
InChIInChI=1S/C47H85NO5/c1-4-7-10-13-14-21-28-40-52-46(50)31-24-17-15-19-26-36-48(38-39-49)37-27-20-16-18-25-32-47(51)53-41-35-43-33-34-44(29-22-11-8-5-2)45(42-43)30-23-12-9-6-3/h33-34,42,49H,4-32,35-41H2,1-3H3
InChIKeyCVZUTSKZBNEOEK-UHFFFAOYSA-N
XLogP12.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.20
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 139538582
(3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate
CID 145405619
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030177
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 169030195) is nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCc1ccc(CCCCCC)c(CCCCCC)c1.
What is the InChIKey of nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is CVZUTSKZBNEOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85NO5/c1-4-7-10-13-14-21-28-40-52-46(50)31-24-17-15-19-26-36-48(38-39-49)37-27-20-16-18-25-32-47(51)53-41-35-43-33-34-44(29-22-11-8-5-2)45(42-43)30-23-12-9-6-3/h33-34,42,49H,4-32,35-41H2,1-3H3.
What are the key properties of nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 744.20 g/mol, XLogP of 12.29, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 169030195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).