nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

C34H67NO5 — CID 126697549

IUPACnonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC)CCC
InChIInChI=1S/C34H67NO5/c1-4-7-8-9-10-17-22-31-39-33(37)25-18-13-11-15-20-27-35(29-30-36)28-21-16-12-14-19-26-34(38)40-32(23-5-2)24-6-3/h32,36H,4-31H2,1-3H3
InChIKeyDYJHDZJSTSIOHW-UHFFFAOYSA-N
MW569.91 g/mol
LogP8.77
Rot. Bonds31

About nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (PubChem CID 126697549) has the molecular formula C34H67NO5 and a molecular weight of 569.91 g/mol. Its IUPAC name is nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
PubChem CID126697549
Molecular FormulaC34H67NO5
Molecular Weight569.91 g/mol
Exact Mass569.50
IUPAC Namenonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC)CCC
InChIInChI=1S/C34H67NO5/c1-4-7-8-9-10-17-22-31-39-33(37)25-18-13-11-15-20-27-35(29-30-36)28-21-16-12-14-19-26-34(38)40-32(23-5-2)24-6-3/h32,36H,4-31H2,1-3H3
InChIKeyDYJHDZJSTSIOHW-UHFFFAOYSA-N
XLogP8.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.91
LogP ≤ 58.77
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-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[2-hydroxyethyl-(8-octan-4-yloxy-8-oxooctyl)amino]octanoate
CID 146184390
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (CID 126697549) is nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC)CCC.
What is the InChIKey of nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The InChIKey is DYJHDZJSTSIOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO5/c1-4-7-8-9-10-17-22-31-39-33(37)25-18-13-11-15-20-27-35(29-30-36)28-21-16-12-14-19-26-34(38)40-32(23-5-2)24-6-3/h32,36H,4-31H2,1-3H3.
What are the key properties of nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate has a molecular weight of 569.91 g/mol, XLogP of 8.77, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 126697549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).