4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate

C26H53NO4 — CID 170023110

IUPAC4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
SMILESCCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCO)CCCCO
InChIInChI=1S/C26H53NO4/c1-3-5-7-9-11-18-25(17-10-8-6-4-2)26(30)31-24-15-13-20-27(21-16-23-29)19-12-14-22-28/h25,28-29H,3-24H2,1-2H3
InChIKeyWETGDWVXRBUPHS-UHFFFAOYSA-N
MW443.71 g/mol
LogP5.71
Rot. Bonds24

About 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate

4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate (PubChem CID 170023110) has the molecular formula C26H53NO4 and a molecular weight of 443.71 g/mol. Its IUPAC name is 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate.

Molecular Properties

Compound Name4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
PubChem CID170023110
Molecular FormulaC26H53NO4
Molecular Weight443.71 g/mol
Exact Mass443.40
IUPAC Name4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
SMILESCCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCO)CCCCO
InChIInChI=1S/C26H53NO4/c1-3-5-7-9-11-18-25(17-10-8-6-4-2)26(30)31-24-15-13-20-27(21-16-23-29)19-12-14-22-28/h25,28-29H,3-24H2,1-2H3
InChIKeyWETGDWVXRBUPHS-UHFFFAOYSA-N
XLogP5.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.71
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276
4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
CID 168878534
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate?
The IUPAC name of 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate (CID 170023110) is 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate.
What is the SMILES notation for 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate?
The canonical SMILES for 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate is CCCCCCCC(CCCCCC)C(=O)OCCCCN(CCCO)CCCCO.
What is the InChIKey of 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate?
The InChIKey is WETGDWVXRBUPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO4/c1-3-5-7-9-11-18-25(17-10-8-6-4-2)26(30)31-24-15-13-20-27(21-16-23-29)19-12-14-22-28/h25,28-29H,3-24H2,1-2H3.
What are the key properties of 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate?
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate has a molecular weight of 443.71 g/mol, XLogP of 5.71, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate is sourced from PubChem (CID 170023110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).