pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C44H87NO5 — CID 169189808

IUPACpentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO5/c1-4-7-10-13-15-16-17-22-32-41-49-43(47)35-27-23-29-38-45(39-30-31-40-46)37-28-21-18-20-26-36-44(48)50-42(33-24-12-9-6-3)34-25-19-14-11-8-5-2/h42,46H,4-41H2,1-3H3
InChIKeyGOHXONQZBOPYIC-UHFFFAOYSA-N
MW710.18 g/mol
LogP12.67
Rot. Bonds41

About pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 169189808) has the molecular formula C44H87NO5 and a molecular weight of 710.18 g/mol. Its IUPAC name is pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Namepentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID169189808
Molecular FormulaC44H87NO5
Molecular Weight710.18 g/mol
Exact Mass709.66
IUPAC Namepentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO5/c1-4-7-10-13-15-16-17-22-32-41-49-43(47)35-27-23-29-38-45(39-30-31-40-46)37-28-21-18-20-26-36-44(48)50-42(33-24-12-9-6-3)34-25-19-14-11-8-5-2/h42,46H,4-41H2,1-3H3
InChIKeyGOHXONQZBOPYIC-UHFFFAOYSA-N
XLogP12.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.18
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
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

Frequently Asked Questions

What is the IUPAC name of pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 169189808) is pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC.
What is the InChIKey of pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is GOHXONQZBOPYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO5/c1-4-7-10-13-15-16-17-22-32-41-49-43(47)35-27-23-29-38-45(39-30-31-40-46)37-28-21-18-20-26-36-44(48)50-42(33-24-12-9-6-3)34-25-19-14-11-8-5-2/h42,46H,4-41H2,1-3H3.
What are the key properties of pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 710.18 g/mol, XLogP of 12.67, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 169189808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).