triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate

C71H135NO9 — CID 176655589

IUPACtriicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCCCCCCCCCCCCCC)C(C(=O)OCCCCCCCCCCCCCCCCCCCC)C(=O)N1CCOCC1
InChIInChI=1S/C71H135NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-60-79-66(73)65-71(77,70(76)81-62-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)67(68(74)72-58-63-78-64-59-72)69(75)80-61-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h67,77H,4-65H2,1-3H3
InChIKeyJKIBJTXZJYLCEA-UHFFFAOYSA-N
MW1146.86 g/mol
LogP20.34
Rot. Bonds63

About triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate

triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate (PubChem CID 176655589) has the molecular formula C71H135NO9 and a molecular weight of 1146.86 g/mol. Its IUPAC name is triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate
PubChem CID176655589
Molecular FormulaC71H135NO9
Molecular Weight1146.86 g/mol
Exact Mass1146.01
IUPAC Nametriicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCCCCCCCCCCCCCC)C(C(=O)OCCCCCCCCCCCCCCCCCCCC)C(=O)N1CCOCC1
InChIInChI=1S/C71H135NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-60-79-66(73)65-71(77,70(76)81-62-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)67(68(74)72-58-63-78-64-59-72)69(75)80-61-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h67,77H,4-65H2,1-3H3
InChIKeyJKIBJTXZJYLCEA-UHFFFAOYSA-N
XLogP20.34
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds63
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.86
LogP ≤ 520.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22287942
tributyl 2-hydroxy-4-oxoheptadecane-1,2,3-tricarboxylate
CID 141498959
tributyl 2-hydroxy-4-oxotricosane-1,2,3-tricarboxylate
CID 141498942
tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 10222764
tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498
2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
CID 87917391
undecyl 2-morpholin-4-yl-2-oxoacetate
CID 6422264
octyl 2-morpholin-4-yl-2-oxoacetate
CID 6422272
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate
CID 67683547
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397

Frequently Asked Questions

What is the IUPAC name of triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate?
The IUPAC name of triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate (CID 176655589) is triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate.
What is the SMILES notation for triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate?
The canonical SMILES for triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCCCCCCCCCCCCCC)C(C(=O)OCCCCCCCCCCCCCCCCCCCC)C(=O)N1CCOCC1.
What is the InChIKey of triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate?
The InChIKey is JKIBJTXZJYLCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H135NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-60-79-66(73)65-71(77,70(76)81-62-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)67(68(74)72-58-63-78-64-59-72)69(75)80-61-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h67,77H,4-65H2,1-3H3.
What are the key properties of triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate?
triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate has a molecular weight of 1146.86 g/mol, XLogP of 20.34, 63 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate is sourced from PubChem (CID 176655589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).