octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate

C46H91NO3 — CID 168924561

IUPACoctyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCCC)CCCCCCCC(=O)OCCCCCCCC)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO3/c1-6-10-14-17-23-30-37-45(38-31-24-18-15-11-7-2)50-44(5)36-29-22-20-26-33-41-47(40-13-9-4)42-34-27-21-25-32-39-46(48)49-43-35-28-19-16-12-8-3/h45H,5-43H2,1-4H3
InChIKeyKYFJVUMXQGUSID-UHFFFAOYSA-N
MW706.24 g/mol
LogP15.07
Rot. Bonds42

About octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate

octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate (PubChem CID 168924561) has the molecular formula C46H91NO3 and a molecular weight of 706.24 g/mol. Its IUPAC name is octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate.

Molecular Properties

Compound Nameoctyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
PubChem CID168924561
Molecular FormulaC46H91NO3
Molecular Weight706.24 g/mol
Exact Mass705.70
IUPAC Nameoctyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCCC)CCCCCCCC(=O)OCCCCCCCC)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO3/c1-6-10-14-17-23-30-37-45(38-31-24-18-15-11-7-2)50-44(5)36-29-22-20-26-33-41-47(40-13-9-4)42-34-27-21-25-32-39-46(48)49-43-35-28-19-16-12-8-3/h45H,5-43H2,1-4H3
InChIKeyKYFJVUMXQGUSID-UHFFFAOYSA-N
XLogP15.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.24
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate
CID 166923111
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075

Frequently Asked Questions

What is the IUPAC name of octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate?
The IUPAC name of octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate (CID 168924561) is octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate.
What is the SMILES notation for octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate?
The canonical SMILES for octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate is C=C(CCCCCCCN(CCCC)CCCCCCCC(=O)OCCCCCCCC)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate?
The InChIKey is KYFJVUMXQGUSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO3/c1-6-10-14-17-23-30-37-45(38-31-24-18-15-11-7-2)50-44(5)36-29-22-20-26-33-41-47(40-13-9-4)42-34-27-21-25-32-39-46(48)49-43-35-28-19-16-12-8-3/h45H,5-43H2,1-4H3.
What are the key properties of octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate?
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate has a molecular weight of 706.24 g/mol, XLogP of 15.07, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate is sourced from PubChem (CID 168924561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).