2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate

C58H113NO4 — CID 178109551

IUPAC2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(OCC(CCCCCCCC)CCCCCCCCCC)=C1CCC1
InChIInChI=1S/C58H113NO4/c1-5-9-13-17-21-23-27-33-41-54(40-31-25-19-15-11-7-3)52-62-57(56-44-39-45-56)46-35-29-37-48-59(50-51-60)49-38-30-36-47-58(61)63-53-55(42-32-26-20-16-12-8-4)43-34-28-24-22-18-14-10-6-2/h54-55,60H,5-53H2,1-4H3
InChIKeyCXRDSZPYHYGWFZ-UHFFFAOYSA-N
MW888.54 g/mol
LogP18.19
Rot. Bonds51

About 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate

2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate (PubChem CID 178109551) has the molecular formula C58H113NO4 and a molecular weight of 888.54 g/mol. Its IUPAC name is 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate
PubChem CID178109551
Molecular FormulaC58H113NO4
Molecular Weight888.54 g/mol
Exact Mass887.87
IUPAC Name2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(OCC(CCCCCCCC)CCCCCCCCCC)=C1CCC1
InChIInChI=1S/C58H113NO4/c1-5-9-13-17-21-23-27-33-41-54(40-31-25-19-15-11-7-3)52-62-57(56-44-39-45-56)46-35-29-37-48-59(50-51-60)49-38-30-36-47-58(61)63-53-55(42-32-26-20-16-12-8-4)43-34-28-24-22-18-14-10-6-2/h54-55,60H,5-53H2,1-4H3
InChIKeyCXRDSZPYHYGWFZ-UHFFFAOYSA-N
XLogP18.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.54
LogP ≤ 518.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate with MolForge

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate (CID 178109551) is 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(OCC(CCCCCCCC)CCCCCCCCCC)=C1CCC1.
What is the InChIKey of 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is CXRDSZPYHYGWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H113NO4/c1-5-9-13-17-21-23-27-33-41-54(40-31-25-19-15-11-7-3)52-62-57(56-44-39-45-56)46-35-29-37-48-59(50-51-60)49-38-30-36-47-58(61)63-53-55(42-32-26-20-16-12-8-4)43-34-28-24-22-18-14-10-6-2/h54-55,60H,5-53H2,1-4H3.
What are the key properties of 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate?
2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 888.54 g/mol, XLogP of 18.19, 51 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 178109551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).