undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate

C45H91NO5 — CID 146464163

IUPACundecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCOC(CCCCCCCN(CCO)CCCCCCCC(=O)OC(CC)CCCCCCCC)OCCCCCCCC
InChIInChI=1S/C45H91NO5/c1-5-9-12-15-20-27-34-43(8-4)51-44(48)35-28-21-18-23-30-37-46(39-40-47)38-31-24-19-22-29-36-45(49-41-32-25-16-13-10-6-2)50-42-33-26-17-14-11-7-3/h43,45,47H,5-42H2,1-4H3
InChIKeyFATIVSYTTLAXCN-UHFFFAOYSA-N
MW726.22 g/mol
LogP13.11
Rot. Bonds43

About undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate

undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate (PubChem CID 146464163) has the molecular formula C45H91NO5 and a molecular weight of 726.22 g/mol. Its IUPAC name is undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate
PubChem CID146464163
Molecular FormulaC45H91NO5
Molecular Weight726.22 g/mol
Exact Mass725.69
IUPAC Nameundecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCOC(CCCCCCCN(CCO)CCCCCCCC(=O)OC(CC)CCCCCCCC)OCCCCCCCC
InChIInChI=1S/C45H91NO5/c1-5-9-12-15-20-27-34-43(8-4)51-44(48)35-28-21-18-23-30-37-46(39-40-47)38-31-24-19-22-29-36-45(49-41-32-25-16-13-10-6-2)50-42-33-26-17-14-11-7-3/h43,45,47H,5-42H2,1-4H3
InChIKeyFATIVSYTTLAXCN-UHFFFAOYSA-N
XLogP13.11
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.22
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane
CID 171840807
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
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
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate?
The IUPAC name of undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate (CID 146464163) is undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate is CCCCCCCCOC(CCCCCCCN(CCO)CCCCCCCC(=O)OC(CC)CCCCCCCC)OCCCCCCCC.
What is the InChIKey of undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate?
The InChIKey is FATIVSYTTLAXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO5/c1-5-9-12-15-20-27-34-43(8-4)51-44(48)35-28-21-18-23-30-37-46(39-40-47)38-31-24-19-22-29-36-45(49-41-32-25-16-13-10-6-2)50-42-33-26-17-14-11-7-3/h43,45,47H,5-42H2,1-4H3.
What are the key properties of undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate?
undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate has a molecular weight of 726.22 g/mol, XLogP of 13.11, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 146464163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).