nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate

C41H81NO5 — CID 176602861

IUPACnonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate
SMILESCCCCCCCCCOC(=O)C(C)(C)CCCCCCN(CCO)CCCCCCCC(=O)OCCCCCC(CCC)CCC
InChIInChI=1S/C41H81NO5/c1-6-9-10-11-12-18-25-37-47-40(45)41(4,5)31-22-15-17-24-33-42(34-35-43)32-23-16-13-14-21-30-39(44)46-36-26-19-20-29-38(27-7-2)28-8-3/h38,43H,6-37H2,1-5H3
InChIKeyUDJIRFLWFPEMBB-UHFFFAOYSA-N
MW668.10 g/mol
LogP11.21
Rot. Bonds36

About nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate

nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate (PubChem CID 176602861) has the molecular formula C41H81NO5 and a molecular weight of 668.10 g/mol. Its IUPAC name is nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate.

Molecular Properties

Compound Namenonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate
PubChem CID176602861
Molecular FormulaC41H81NO5
Molecular Weight668.10 g/mol
Exact Mass667.61
IUPAC Namenonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate
SMILESCCCCCCCCCOC(=O)C(C)(C)CCCCCCN(CCO)CCCCCCCC(=O)OCCCCCC(CCC)CCC
InChIInChI=1S/C41H81NO5/c1-6-9-10-11-12-18-25-37-47-40(45)41(4,5)31-22-15-17-24-33-42(34-35-43)32-23-16-13-14-21-30-39(44)46-36-26-19-20-29-38(27-7-2)28-8-3/h38,43H,6-37H2,1-5H3
InChIKeyUDJIRFLWFPEMBB-UHFFFAOYSA-N
XLogP11.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate with MolForge

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Related Compounds

hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate
CID 176602668
[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
CID 176602453
[7-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
CID 176756129
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate?
The IUPAC name of nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate (CID 176602861) is nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate.
What is the SMILES notation for nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate?
The canonical SMILES for nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate is CCCCCCCCCOC(=O)C(C)(C)CCCCCCN(CCO)CCCCCCCC(=O)OCCCCCC(CCC)CCC.
What is the InChIKey of nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate?
The InChIKey is UDJIRFLWFPEMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO5/c1-6-9-10-11-12-18-25-37-47-40(45)41(4,5)31-22-15-17-24-33-42(34-35-43)32-23-16-13-14-21-30-39(44)46-36-26-19-20-29-38(27-7-2)28-8-3/h38,43H,6-37H2,1-5H3.
What are the key properties of nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate?
nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate has a molecular weight of 668.10 g/mol, XLogP of 11.21, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate is sourced from PubChem (CID 176602861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).