decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane

C41H87NO5 — CID 177063063

IUPACdecan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
SMILESCC.CCC.CCCCC(CC)OC.CCCCCC(CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC=O
InChIInChI=1S/C28H55NO4.C8H18O.C3H8.C2H6/c1-3-5-14-20-27(19-6-4-2)33-28(32)21-15-10-9-12-17-23-29(24-26-31)22-16-11-7-8-13-18-25-30;1-4-6-7-8(5-2)9-3;1-3-2;1-2/h25,27,31H,3-24,26H2,1-2H3;8H,4-7H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyOFLJBNNVWDZJHR-UHFFFAOYSA-N
MW674.15 g/mol
LogP11.89
Rot. Bonds31

About decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane

decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane (PubChem CID 177063063) has the molecular formula C41H87NO5 and a molecular weight of 674.15 g/mol. Its IUPAC name is decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane.

Molecular Properties

Compound Namedecan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
PubChem CID177063063
Molecular FormulaC41H87NO5
Molecular Weight674.15 g/mol
Exact Mass673.66
IUPAC Namedecan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
SMILESCC.CCC.CCCCC(CC)OC.CCCCCC(CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC=O
InChIInChI=1S/C28H55NO4.C8H18O.C3H8.C2H6/c1-3-5-14-20-27(19-6-4-2)33-28(32)21-15-10-9-12-17-23-29(24-26-31)22-16-11-7-8-13-18-25-30;1-4-6-7-8(5-2)9-3;1-3-2;1-2/h25,27,31H,3-24,26H2,1-2H3;8H,4-7H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyOFLJBNNVWDZJHR-UHFFFAOYSA-N
XLogP11.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.15
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane with MolForge

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Related Compounds

heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 166923339
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
CID 156710094
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362

Frequently Asked Questions

What is the IUPAC name of decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane?
The IUPAC name of decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane (CID 177063063) is decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane.
What is the SMILES notation for decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane?
The canonical SMILES for decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane is CC.CCC.CCCCC(CC)OC.CCCCCC(CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC=O.
What is the InChIKey of decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane?
The InChIKey is OFLJBNNVWDZJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO4.C8H18O.C3H8.C2H6/c1-3-5-14-20-27(19-6-4-2)33-28(32)21-15-10-9-12-17-23-29(24-26-31)22-16-11-7-8-13-18-25-30;1-4-6-7-8(5-2)9-3;1-3-2;1-2/h25,27,31H,3-24,26H2,1-2H3;8H,4-7H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane?
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane has a molecular weight of 674.15 g/mol, XLogP of 11.89, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane is sourced from PubChem (CID 177063063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).