12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate

C60H121NO4 — CID 170760608

IUPAC12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COCCCCCCCCCCCCN(CCCCO)CCCCCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C60H121NO4/c1-5-9-13-17-31-38-48-58(47-37-15-11-7-3)57-64-55-45-35-29-25-21-19-23-27-33-41-51-61(53-43-44-54-62)52-42-34-28-24-20-22-26-30-36-46-56-65-60(63)59(49-39-16-12-8-4)50-40-32-18-14-10-6-2/h58-59,62H,5-57H2,1-4H3
InChIKeyUHPJQLOUMQVKTE-UHFFFAOYSA-N
MW920.63 g/mol
LogP19.10
Rot. Bonds57

About 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate

12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate (PubChem CID 170760608) has the molecular formula C60H121NO4 and a molecular weight of 920.63 g/mol. Its IUPAC name is 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate.

Molecular Properties

Compound Name12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
PubChem CID170760608
Molecular FormulaC60H121NO4
Molecular Weight920.63 g/mol
Exact Mass919.93
IUPAC Name12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COCCCCCCCCCCCCN(CCCCO)CCCCCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C60H121NO4/c1-5-9-13-17-31-38-48-58(47-37-15-11-7-3)57-64-55-45-35-29-25-21-19-23-27-33-41-51-61(53-43-44-54-62)52-42-34-28-24-20-22-26-30-36-46-56-65-60(63)59(49-39-16-12-8-4)50-40-32-18-14-10-6-2/h58-59,62H,5-57H2,1-4H3
InChIKeyUHPJQLOUMQVKTE-UHFFFAOYSA-N
XLogP19.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds57
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.63
LogP ≤ 519.10
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

4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439
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 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate?
The IUPAC name of 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate (CID 170760608) is 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate.
What is the SMILES notation for 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate?
The canonical SMILES for 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)COCCCCCCCCCCCCN(CCCCO)CCCCCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate?
The InChIKey is UHPJQLOUMQVKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H121NO4/c1-5-9-13-17-31-38-48-58(47-37-15-11-7-3)57-64-55-45-35-29-25-21-19-23-27-33-41-51-61(53-43-44-54-62)52-42-34-28-24-20-22-26-30-36-46-56-65-60(63)59(49-39-16-12-8-4)50-40-32-18-14-10-6-2/h58-59,62H,5-57H2,1-4H3.
What are the key properties of 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate?
12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate has a molecular weight of 920.63 g/mol, XLogP of 19.10, 57 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate is sourced from PubChem (CID 170760608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).