4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate

C44H89NO4 — CID 166805439

IUPAC4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COCCCCN(CCCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H89NO4/c1-5-9-13-17-19-22-32-42(31-21-15-11-7-3)41-48-39-29-26-36-45(35-25-28-38-46)37-27-30-40-49-44(47)43(33-23-16-12-8-4)34-24-20-18-14-10-6-2/h42-43,46H,5-41H2,1-4H3
InChIKeyDOZUHYSPDZHEKR-UHFFFAOYSA-N
MW696.20 g/mol
LogP12.86
Rot. Bonds41

About 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate

4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate (PubChem CID 166805439) has the molecular formula C44H89NO4 and a molecular weight of 696.20 g/mol. Its IUPAC name is 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate.

Molecular Properties

Compound Name4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
PubChem CID166805439
Molecular FormulaC44H89NO4
Molecular Weight696.20 g/mol
Exact Mass695.68
IUPAC Name4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COCCCCN(CCCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H89NO4/c1-5-9-13-17-19-22-32-42(31-21-15-11-7-3)41-48-39-29-26-36-45(35-25-28-38-46)37-27-30-40-49-44(47)43(33-23-16-12-8-4)34-24-20-18-14-10-6-2/h42-43,46H,5-41H2,1-4H3
InChIKeyDOZUHYSPDZHEKR-UHFFFAOYSA-N
XLogP12.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.20
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
CID 170760608
6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 155599657
6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate
CID 163299517
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
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-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 164551963
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate?
The IUPAC name of 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate (CID 166805439) is 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate.
What is the SMILES notation for 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate?
The canonical SMILES for 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)COCCCCN(CCCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate?
The InChIKey is DOZUHYSPDZHEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO4/c1-5-9-13-17-19-22-32-42(31-21-15-11-7-3)41-48-39-29-26-36-45(35-25-28-38-46)37-27-30-40-49-44(47)43(33-23-16-12-8-4)34-24-20-18-14-10-6-2/h42-43,46H,5-41H2,1-4H3.
What are the key properties of 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate?
4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate has a molecular weight of 696.20 g/mol, XLogP of 12.86, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate is sourced from PubChem (CID 166805439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).