octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate

C44H87NO3 — CID 167389190

IUPACoctyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC/C=C\C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO3/c1-4-7-10-13-20-27-34-43(35-28-21-14-11-8-5-2)36-29-22-17-16-18-24-31-38-45(40-41-46)39-32-25-19-23-30-37-44(47)48-42-33-26-15-12-9-6-3/h29,36,43,46H,4-28,30-35,37-42H2,1-3H3/b36-29-
InChIKeyLDRVYIXCQXYPNN-JTHRFTPNSA-N
MW678.18 g/mol
LogP13.54
Rot. Bonds40

About octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate

octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate (PubChem CID 167389190) has the molecular formula C44H87NO3 and a molecular weight of 678.18 g/mol. Its IUPAC name is octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate.

Molecular Properties

Compound Nameoctyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
PubChem CID167389190
Molecular FormulaC44H87NO3
Molecular Weight678.18 g/mol
Exact Mass677.67
IUPAC Nameoctyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC/C=C\C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO3/c1-4-7-10-13-20-27-34-43(35-28-21-14-11-8-5-2)36-29-22-17-16-18-24-31-38-45(40-41-46)39-32-25-19-23-30-37-44(47)48-42-33-26-15-12-9-6-3/h29,36,43,46H,4-28,30-35,37-42H2,1-3H3/b36-29-
InChIKeyLDRVYIXCQXYPNN-JTHRFTPNSA-N
XLogP13.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.18
LogP ≤ 513.54
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'}

Analyze octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate with MolForge

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Related Compounds

6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 167224204
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109
6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate
CID 160686500
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
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
nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 126717425
heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 166922904
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755

Frequently Asked Questions

What is the IUPAC name of octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate?
The IUPAC name of octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate (CID 167389190) is octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate.
What is the SMILES notation for octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate?
The canonical SMILES for octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate is CCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC/C=C\C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate?
The InChIKey is LDRVYIXCQXYPNN-JTHRFTPNSA-N. The full InChI is InChI=1S/C44H87NO3/c1-4-7-10-13-20-27-34-43(35-28-21-14-11-8-5-2)36-29-22-17-16-18-24-31-38-45(40-41-46)39-32-25-19-23-30-37-44(47)48-42-33-26-15-12-9-6-3/h29,36,43,46H,4-28,30-35,37-42H2,1-3H3/b36-29-.
What are the key properties of octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate?
octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate has a molecular weight of 678.18 g/mol, XLogP of 13.54, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate is sourced from PubChem (CID 167389190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).