formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate

C42H85NO7 — CID 170754802

IUPACformic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(COCCCCCC)COCCCCCC.O=CO
InChIInChI=1S/C41H83NO5.CH2O2/c1-4-7-10-13-14-21-28-37-47-41(44)30-23-18-16-20-25-32-42(33-34-43)31-24-19-15-17-22-29-40(38-45-35-26-11-8-5-2)39-46-36-27-12-9-6-3;2-1-3/h40,43H,4-39H2,1-3H3;1H,(H,2,3)
InChIKeyJDOLBRGIJDHXPM-UHFFFAOYSA-N
MW716.14 g/mol
LogP10.77
Rot. Bonds40

About formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate

formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 170754802) has the molecular formula C42H85NO7 and a molecular weight of 716.14 g/mol. Its IUPAC name is formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameformic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID170754802
Molecular FormulaC42H85NO7
Molecular Weight716.14 g/mol
Exact Mass715.63
IUPAC Nameformic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(COCCCCCC)COCCCCCC.O=CO
InChIInChI=1S/C41H83NO5.CH2O2/c1-4-7-10-13-14-21-28-37-47-41(44)30-23-18-16-20-25-32-42(33-34-43)31-24-19-15-17-22-29-40(38-45-35-26-11-8-5-2)39-46-36-27-12-9-6-3;2-1-3/h40,43H,4-39H2,1-3H3;1H,(H,2,3)
InChIKeyJDOLBRGIJDHXPM-UHFFFAOYSA-N
XLogP10.77
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.14
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
CID 142497720
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755

Frequently Asked Questions

What is the IUPAC name of formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate (CID 170754802) is formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(COCCCCCC)COCCCCCC.O=CO.
What is the InChIKey of formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is JDOLBRGIJDHXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO5.CH2O2/c1-4-7-10-13-14-21-28-37-47-41(44)30-23-18-16-20-25-32-42(33-34-43)31-24-19-15-17-22-29-40(38-45-35-26-11-8-5-2)39-46-36-27-12-9-6-3;2-1-3/h40,43H,4-39H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate?
formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 716.14 g/mol, XLogP of 10.77, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 170754802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).