4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate

C36H71NO5 — CID 166170755

IUPAC4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
SMILESCCCCCCCCCC(=O)OCCCCN(CCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H71NO5/c1-4-7-10-13-15-17-20-27-35(39)41-32-23-21-28-37(30-31-38)29-22-24-33-42-36(40)34(25-18-12-9-6-3)26-19-16-14-11-8-5-2/h34,38H,4-33H2,1-3H3
InChIKeyKSSBJUTUCCAQJE-UHFFFAOYSA-N
MW597.97 g/mol
LogP9.41
Rot. Bonds33

About 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate

4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate (PubChem CID 166170755) has the molecular formula C36H71NO5 and a molecular weight of 597.97 g/mol. Its IUPAC name is 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate.

Molecular Properties

Compound Name4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
PubChem CID166170755
Molecular FormulaC36H71NO5
Molecular Weight597.97 g/mol
Exact Mass597.53
IUPAC Name4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
SMILESCCCCCCCCCC(=O)OCCCCN(CCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H71NO5/c1-4-7-10-13-15-17-20-27-35(39)41-32-23-21-28-37(30-31-38)29-22-24-33-42-36(40)34(25-18-12-9-6-3)26-19-16-14-11-8-5-2/h34,38H,4-33H2,1-3H3
InChIKeyKSSBJUTUCCAQJE-UHFFFAOYSA-N
XLogP9.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.97
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
CID 167418919
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357

Frequently Asked Questions

What is the IUPAC name of 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate?
The IUPAC name of 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate (CID 166170755) is 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate.
What is the SMILES notation for 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate?
The canonical SMILES for 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate is CCCCCCCCCC(=O)OCCCCN(CCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate?
The InChIKey is KSSBJUTUCCAQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO5/c1-4-7-10-13-15-17-20-27-35(39)41-32-23-21-28-37(30-31-38)29-22-24-33-42-36(40)34(25-18-12-9-6-3)26-19-16-14-11-8-5-2/h34,38H,4-33H2,1-3H3.
What are the key properties of 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate?
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate has a molecular weight of 597.97 g/mol, XLogP of 9.41, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate is sourced from PubChem (CID 166170755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).