undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate

C35H71NO3 — CID 163381111

IUPACundecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCCN(CCO)CCCCCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C35H71NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-30-36(32-33-37)31-27-24-25-29-35(38)39-34-28-23-21-19-12-10-8-6-4-2/h37H,3-34H2,1-2H3
InChIKeyJSMBYEWXWGHCSX-UHFFFAOYSA-N
MW553.96 g/mol
LogP10.40
Rot. Bonds33

About undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate

undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate (PubChem CID 163381111) has the molecular formula C35H71NO3 and a molecular weight of 553.96 g/mol. Its IUPAC name is undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
PubChem CID163381111
Molecular FormulaC35H71NO3
Molecular Weight553.96 g/mol
Exact Mass553.54
IUPAC Nameundecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCCN(CCO)CCCCCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C35H71NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-30-36(32-33-37)31-27-24-25-29-35(38)39-34-28-23-21-19-12-10-8-6-4-2/h37H,3-34H2,1-2H3
InChIKeyJSMBYEWXWGHCSX-UHFFFAOYSA-N
XLogP10.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate
CID 146475396
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate (CID 163381111) is undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate is CCCCCCCCCCCCCCCCN(CCO)CCCCCC(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate?
The InChIKey is JSMBYEWXWGHCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-30-36(32-33-37)31-27-24-25-29-35(38)39-34-28-23-21-19-12-10-8-6-4-2/h37H,3-34H2,1-2H3.
What are the key properties of undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate?
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate has a molecular weight of 553.96 g/mol, XLogP of 10.40, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 163381111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).