4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane

C45H91NO5 — CID 170567542

IUPAC4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
SMILESCCC.CCCCCCCCC(CCCC)C(=O)OCCCCN(CCCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C42H83NO5.C3H8/c1-5-9-13-16-18-21-31-39(29-12-8-4)41(45)47-37-27-24-34-43(33-23-26-36-44)35-25-28-38-48-42(46)40(30-20-15-11-7-3)32-22-19-17-14-10-6-2;1-3-2/h39-40,44H,5-38H2,1-4H3;3H2,1-2H3
InChIKeyUZEBXEBLMRZYGD-UHFFFAOYSA-N
MW726.22 g/mol
LogP13.02
Rot. Bonds38

About 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane

4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane (PubChem CID 170567542) has the molecular formula C45H91NO5 and a molecular weight of 726.22 g/mol. Its IUPAC name is 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane.

Molecular Properties

Compound Name4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
PubChem CID170567542
Molecular FormulaC45H91NO5
Molecular Weight726.22 g/mol
Exact Mass725.69
IUPAC Name4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
SMILESCCC.CCCCCCCCC(CCCC)C(=O)OCCCCN(CCCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C42H83NO5.C3H8/c1-5-9-13-16-18-21-31-39(29-12-8-4)41(45)47-37-27-24-34-43(33-23-26-36-44)35-25-28-38-48-42(46)40(30-20-15-11-7-3)32-22-19-17-14-10-6-2;1-3-2/h39-40,44H,5-38H2,1-4H3;3H2,1-2H3
InChIKeyUZEBXEBLMRZYGD-UHFFFAOYSA-N
XLogP13.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.22
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane with MolForge

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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-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
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
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087
9-hydroxynonyl 2-hexyldecanoate
CID 118599831

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane?
The IUPAC name of 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane (CID 170567542) is 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane.
What is the SMILES notation for 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane?
The canonical SMILES for 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane is CCC.CCCCCCCCC(CCCC)C(=O)OCCCCN(CCCCO)CCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane?
The InChIKey is UZEBXEBLMRZYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO5.C3H8/c1-5-9-13-16-18-21-31-39(29-12-8-4)41(45)47-37-27-24-34-43(33-23-26-36-44)35-25-28-38-48-42(46)40(30-20-15-11-7-3)32-22-19-17-14-10-6-2;1-3-2/h39-40,44H,5-38H2,1-4H3;3H2,1-2H3.
What are the key properties of 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane?
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane has a molecular weight of 726.22 g/mol, XLogP of 13.02, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane is sourced from PubChem (CID 170567542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).