dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate

C22H45NO3 — CID 166923274

IUPACdodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
SMILESCCCCCCCCC(CCC)OC(=O)CCCN(CCO)CCCC
InChIInChI=1S/C22H45NO3/c1-4-7-9-10-11-12-15-21(14-6-3)26-22(25)16-13-18-23(19-20-24)17-8-5-2/h21,24H,4-20H2,1-3H3
InChIKeyULYJTIAQVYYKPN-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.32
Rot. Bonds19

About dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate

dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate (PubChem CID 166923274) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate.

Molecular Properties

Compound Namedodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
PubChem CID166923274
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Namedodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
SMILESCCCCCCCCC(CCC)OC(=O)CCCN(CCO)CCCC
InChIInChI=1S/C22H45NO3/c1-4-7-9-10-11-12-15-21(14-6-3)26-22(25)16-13-18-23(19-20-24)17-8-5-2/h21,24H,4-20H2,1-3H3
InChIKeyULYJTIAQVYYKPN-UHFFFAOYSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.32
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

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
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
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 167362028
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate?
The IUPAC name of dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate (CID 166923274) is dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate.
What is the SMILES notation for dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate?
The canonical SMILES for dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate is CCCCCCCCC(CCC)OC(=O)CCCN(CCO)CCCC.
What is the InChIKey of dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate?
The InChIKey is ULYJTIAQVYYKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3/c1-4-7-9-10-11-12-15-21(14-6-3)26-22(25)16-13-18-23(19-20-24)17-8-5-2/h21,24H,4-20H2,1-3H3.
What are the key properties of dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate?
dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate has a molecular weight of 371.61 g/mol, XLogP of 5.32, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate is sourced from PubChem (CID 166923274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).