dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane

C49H99NO6 — CID 161476893

IUPACdodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane
SMILESC.CCCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CO
InChIInChI=1S/C48H95NO6.CH4/c1-5-9-12-15-20-27-35-45(34-8-4)54-47(52)38-30-23-18-25-32-40-49(42-44(51)43-50)41-33-26-19-24-31-39-48(53)55-46(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3;/h44-46,50-51H,5-43H2,1-4H3;1H4
InChIKeyWDVIEQZDONAVFC-UHFFFAOYSA-N
MW798.33 g/mol
LogP13.83
Rot. Bonds44

About dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane

dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane (PubChem CID 161476893) has the molecular formula C49H99NO6 and a molecular weight of 798.33 g/mol. Its IUPAC name is dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane.

Molecular Properties

Compound Namedodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane
PubChem CID161476893
Molecular FormulaC49H99NO6
Molecular Weight798.33 g/mol
Exact Mass797.75
IUPAC Namedodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane
SMILESC.CCCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CO
InChIInChI=1S/C48H95NO6.CH4/c1-5-9-12-15-20-27-35-45(34-8-4)54-47(52)38-30-23-18-25-32-40-49(42-44(51)43-50)41-33-26-19-24-31-39-48(53)55-46(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3;/h44-46,50-51H,5-43H2,1-4H3;1H4
InChIKeyWDVIEQZDONAVFC-UHFFFAOYSA-N
XLogP13.83
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.33
LogP ≤ 513.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane with MolForge

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Related Compounds

dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329764
decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate
CID 172572303
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 167389142

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane?
The IUPAC name of dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane (CID 161476893) is dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane.
What is the SMILES notation for dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane?
The canonical SMILES for dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane is C.CCCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CO.
What is the InChIKey of dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane?
The InChIKey is WDVIEQZDONAVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO6.CH4/c1-5-9-12-15-20-27-35-45(34-8-4)54-47(52)38-30-23-18-25-32-40-49(42-44(51)43-50)41-33-26-19-24-31-39-48(53)55-46(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3;/h44-46,50-51H,5-43H2,1-4H3;1H4.
What are the key properties of dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane?
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane has a molecular weight of 798.33 g/mol, XLogP of 13.83, 44 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane is sourced from PubChem (CID 161476893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).