octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate

C49H97NO5 — CID 146564448

IUPACoctadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(C)(CCC)CCCCCCCC
InChIInChI=1S/C49H97NO5/c1-6-10-13-16-19-23-30-37-46(36-29-22-17-14-11-7-2)54-47(52)38-31-24-20-27-34-42-50(44-45-51)43-35-28-21-25-32-39-48(53)55-49(5,40-9-4)41-33-26-18-15-12-8-3/h46,51H,6-45H2,1-5H3
InChIKeyHVHTWPSYKKBOAU-UHFFFAOYSA-N
MW780.32 g/mol
LogP14.62
Rot. Bonds44

About octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate

octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate (PubChem CID 146564448) has the molecular formula C49H97NO5 and a molecular weight of 780.32 g/mol. Its IUPAC name is octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Nameoctadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate
PubChem CID146564448
Molecular FormulaC49H97NO5
Molecular Weight780.32 g/mol
Exact Mass779.74
IUPAC Nameoctadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(C)(CCC)CCCCCCCC
InChIInChI=1S/C49H97NO5/c1-6-10-13-16-19-23-30-37-46(36-29-22-17-14-11-7-2)54-47(52)38-31-24-20-27-34-42-50(44-45-51)43-35-28-21-25-32-39-48(53)55-49(5,40-9-4)41-33-26-18-15-12-8-3/h46,51H,6-45H2,1-5H3
InChIKeyHVHTWPSYKKBOAU-UHFFFAOYSA-N
XLogP14.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.32
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate with MolForge

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Related Compounds

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
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
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
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate
CID 170776530
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate
CID 153453910
decan-2-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate;dodecan-4-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate;ethane;heptadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[8-(3-methylundecan-3-yloxy)-8-oxooctyl]amino]octanoate;(2-heptylcyclopropyl) 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 160899210

Frequently Asked Questions

What is the IUPAC name of octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate?
The IUPAC name of octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate (CID 146564448) is octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate.
What is the SMILES notation for octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate?
The canonical SMILES for octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate is CCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(C)(CCC)CCCCCCCC.
What is the InChIKey of octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate?
The InChIKey is HVHTWPSYKKBOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO5/c1-6-10-13-16-19-23-30-37-46(36-29-22-17-14-11-7-2)54-47(52)38-31-24-20-27-34-42-50(44-45-51)43-35-28-21-25-32-39-48(53)55-49(5,40-9-4)41-33-26-18-15-12-8-3/h46,51H,6-45H2,1-5H3.
What are the key properties of octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate?
octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate has a molecular weight of 780.32 g/mol, XLogP of 14.62, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 146564448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).