nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate

C48H96FNO4 — CID 142497734

IUPACnonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCC(C)(C)F
InChIInChI=1S/C48H96FNO4/c1-6-9-12-15-18-27-34-44-53-46(51)38-30-23-19-25-32-41-50(43-35-40-48(4,5)49)42-33-26-20-24-31-39-47(52)54-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45,47,52H,6-44H2,1-5H3
InChIKeyFAXPORYFPLYUDA-UHFFFAOYSA-N
MW770.30 g/mol
LogP15.00
Rot. Bonds44

About nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate

nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate (PubChem CID 142497734) has the molecular formula C48H96FNO4 and a molecular weight of 770.30 g/mol. Its IUPAC name is nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate
PubChem CID142497734
Molecular FormulaC48H96FNO4
Molecular Weight770.30 g/mol
Exact Mass769.73
IUPAC Namenonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCC(C)(C)F
InChIInChI=1S/C48H96FNO4/c1-6-9-12-15-18-27-34-44-53-46(51)38-30-23-19-25-32-41-50(43-35-40-48(4,5)49)42-33-26-20-24-31-39-47(52)54-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45,47,52H,6-44H2,1-5H3
InChIKeyFAXPORYFPLYUDA-UHFFFAOYSA-N
XLogP15.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.30
LogP ≤ 515.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate
CID 142378847
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 139376650
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate
CID 155720091
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate
CID 167036830
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839
undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
CID 176602396
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
CID 176602895

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate?
The IUPAC name of nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate (CID 142497734) is nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCC(C)(C)F.
What is the InChIKey of nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate?
The InChIKey is FAXPORYFPLYUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96FNO4/c1-6-9-12-15-18-27-34-44-53-46(51)38-30-23-19-25-32-41-50(43-35-40-48(4,5)49)42-33-26-20-24-31-39-47(52)54-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45,47,52H,6-44H2,1-5H3.
What are the key properties of nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate?
nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate has a molecular weight of 770.30 g/mol, XLogP of 15.00, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate is sourced from PubChem (CID 142497734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).