undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate

C42H83NO5 — CID 167389138

IUPACundecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCC(=O)OC(CCC)CCCCCCC
InChIInChI=1S/C42H83NO5/c1-5-9-12-15-18-23-31-40(32-24-19-16-13-10-6-2)48-42(46)34-26-21-28-36-43(37-38-44)35-27-20-25-33-41(45)47-39(29-8-4)30-22-17-14-11-7-3/h39-40,44H,5-38H2,1-4H3
InChIKeyLCVWPOOZKQISND-UHFFFAOYSA-N
MW682.13 g/mol
LogP11.89
Rot. Bonds38

About undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate

undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate (PubChem CID 167389138) has the molecular formula C42H83NO5 and a molecular weight of 682.13 g/mol. Its IUPAC name is undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Nameundecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
PubChem CID167389138
Molecular FormulaC42H83NO5
Molecular Weight682.13 g/mol
Exact Mass681.63
IUPAC Nameundecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCC(=O)OC(CCC)CCCCCCC
InChIInChI=1S/C42H83NO5/c1-5-9-12-15-18-23-31-40(32-24-19-16-13-10-6-2)48-42(46)34-26-21-28-36-43(37-38-44)35-27-20-25-33-41(45)47-39(29-8-4)30-22-17-14-11-7-3/h39-40,44H,5-38H2,1-4H3
InChIKeyLCVWPOOZKQISND-UHFFFAOYSA-N
XLogP11.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.13
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate with MolForge

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Related Compounds

nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
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
dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
CID 166923274
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414

Frequently Asked Questions

What is the IUPAC name of undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate (CID 167389138) is undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCC(=O)OC(CCC)CCCCCCC.
What is the InChIKey of undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is LCVWPOOZKQISND-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO5/c1-5-9-12-15-18-23-31-40(32-24-19-16-13-10-6-2)48-42(46)34-26-21-28-36-43(37-38-44)35-27-20-25-33-41(45)47-39(29-8-4)30-22-17-14-11-7-3/h39-40,44H,5-38H2,1-4H3.
What are the key properties of undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate?
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 682.13 g/mol, XLogP of 11.89, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 167389138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).