nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate

C44H87NO5 — CID 176602877

IUPACnonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
SMILESCCCCCCCCCOC(=O)CCCCC(C)(C)CCN(CCO)CCCCCCCC(=O)OCCC(CCCCCC)CCCCCC
InChIInChI=1S/C44H87NO5/c1-6-9-12-15-16-20-27-39-49-42(47)31-24-25-33-44(4,5)34-36-45(37-38-46)35-26-19-17-18-23-30-43(48)50-40-32-41(28-21-13-10-7-2)29-22-14-11-8-3/h41,46H,6-40H2,1-5H3
InChIKeyKJFZAUZQEXAGRU-UHFFFAOYSA-N
MW710.18 g/mol
LogP12.38
Rot. Bonds39

About nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate

nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate (PubChem CID 176602877) has the molecular formula C44H87NO5 and a molecular weight of 710.18 g/mol. Its IUPAC name is nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate.

Molecular Properties

Compound Namenonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
PubChem CID176602877
Molecular FormulaC44H87NO5
Molecular Weight710.18 g/mol
Exact Mass709.66
IUPAC Namenonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
SMILESCCCCCCCCCOC(=O)CCCCC(C)(C)CCN(CCO)CCCCCCCC(=O)OCCC(CCCCCC)CCCCCC
InChIInChI=1S/C44H87NO5/c1-6-9-12-15-16-20-27-39-49-42(47)31-24-25-33-44(4,5)34-36-45(37-38-46)35-26-19-17-18-23-30-43(48)50-40-32-41(28-21-13-10-7-2)29-22-14-11-8-3/h41,46H,6-40H2,1-5H3
InChIKeyKJFZAUZQEXAGRU-UHFFFAOYSA-N
XLogP12.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.18
LogP ≤ 512.38
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-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate with MolForge

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Related Compounds

[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
CID 176602453
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602846
[7-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate
CID 176602861
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
CID 176602895
undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
CID 176602396
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839
[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602742
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate?
The IUPAC name of nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate (CID 176602877) is nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate.
What is the SMILES notation for nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate?
The canonical SMILES for nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate is CCCCCCCCCOC(=O)CCCCC(C)(C)CCN(CCO)CCCCCCCC(=O)OCCC(CCCCCC)CCCCCC.
What is the InChIKey of nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate?
The InChIKey is KJFZAUZQEXAGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO5/c1-6-9-12-15-16-20-27-39-49-42(47)31-24-25-33-44(4,5)34-36-45(37-38-46)35-26-19-17-18-23-30-43(48)50-40-32-41(28-21-13-10-7-2)29-22-14-11-8-3/h41,46H,6-40H2,1-5H3.
What are the key properties of nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate?
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate has a molecular weight of 710.18 g/mol, XLogP of 12.38, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate is sourced from PubChem (CID 176602877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).