heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate

C45H87NO3 — CID 163381112

IUPACheptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H87NO3/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-30-35-40-46(42-43-47)41-36-31-26-29-34-39-45(48)49-44(37-32-27-14-11-8-5-2)38-33-28-15-12-9-6-3/h16-17,19-20,44,47H,4-15,18,21-43H2,1-3H3/b17-16+,20-19+
InChIKeyMPJIWIQOKGDQJE-SXQJZFIUSA-N
MW690.20 g/mol
LogP13.85
Rot. Bonds40

About heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate

heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate (PubChem CID 163381112) has the molecular formula C45H87NO3 and a molecular weight of 690.20 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate
PubChem CID163381112
Molecular FormulaC45H87NO3
Molecular Weight690.20 g/mol
Exact Mass689.67
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H87NO3/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-30-35-40-46(42-43-47)41-36-31-26-29-34-39-45(48)49-44(37-32-27-14-11-8-5-2)38-33-28-15-12-9-6-3/h16-17,19-20,44,47H,4-15,18,21-43H2,1-3H3/b17-16+,20-19+
InChIKeyMPJIWIQOKGDQJE-SXQJZFIUSA-N
XLogP13.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[hexyl(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(nonyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(octadecyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(octyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(tetradecyl)amino]octanoate;heptadecan-9-yl 8-[3-hydroxypropyl(nonyl)amino]octanoate
CID 158415318
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278364
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate (CID 163381112) is heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate is CCCCC/C=C/C/C=C/CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate?
The InChIKey is MPJIWIQOKGDQJE-SXQJZFIUSA-N. The full InChI is InChI=1S/C45H87NO3/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-30-35-40-46(42-43-47)41-36-31-26-29-34-39-45(48)49-44(37-32-27-14-11-8-5-2)38-33-28-15-12-9-6-3/h16-17,19-20,44,47H,4-15,18,21-43H2,1-3H3/b17-16+,20-19+.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate?
heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate has a molecular weight of 690.20 g/mol, XLogP of 13.85, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate is sourced from PubChem (CID 163381112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).