dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate

C46H87NO5 — CID 169281361

IUPACdec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCC#CCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H87NO5/c1-4-7-10-13-16-17-26-33-43-51-45(49)37-29-22-18-24-31-39-47(41-34-42-48)40-32-25-19-23-30-38-46(50)52-44(35-27-20-14-11-8-5-2)36-28-21-15-12-9-6-3/h44,48H,4-25,27-32,34-43H2,1-3H3
InChIKeyAHDVICWKFOWULW-UHFFFAOYSA-N
MW734.20 g/mol
LogP12.67
Rot. Bonds40

About dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate

dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate (PubChem CID 169281361) has the molecular formula C46H87NO5 and a molecular weight of 734.20 g/mol. Its IUPAC name is dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate.

Molecular Properties

Compound Namedec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
PubChem CID169281361
Molecular FormulaC46H87NO5
Molecular Weight734.20 g/mol
Exact Mass733.66
IUPAC Namedec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCC#CCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H87NO5/c1-4-7-10-13-16-17-26-33-43-51-45(49)37-29-22-18-24-31-39-47(41-34-42-48)40-32-25-19-23-30-38-46(50)52-44(35-27-20-14-11-8-5-2)36-28-21-15-12-9-6-3/h44,48H,4-25,27-32,34-43H2,1-3H3
InChIKeyAHDVICWKFOWULW-UHFFFAOYSA-N
XLogP12.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.20
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399

Frequently Asked Questions

What is the IUPAC name of dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate?
The IUPAC name of dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate (CID 169281361) is dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate.
What is the SMILES notation for dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate?
The canonical SMILES for dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate is CCCCCCCC#CCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate?
The InChIKey is AHDVICWKFOWULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87NO5/c1-4-7-10-13-16-17-26-33-43-51-45(49)37-29-22-18-24-31-39-47(41-34-42-48)40-32-25-19-23-30-38-46(50)52-44(35-27-20-14-11-8-5-2)36-28-21-15-12-9-6-3/h44,48H,4-25,27-32,34-43H2,1-3H3.
What are the key properties of dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate?
dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate has a molecular weight of 734.20 g/mol, XLogP of 12.67, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate is sourced from PubChem (CID 169281361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).