tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate

C54H104O7 — CID 91864449

IUPACtris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CC(O)(CC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C54H104O7/c1-7-13-19-25-28-34-40-48(37-31-22-16-10-4)45-59-51(55)43-54(58,53(57)61-47-50(39-33-24-18-12-6)42-36-30-27-21-15-9-3)44-52(56)60-46-49(38-32-23-17-11-5)41-35-29-26-20-14-8-2/h48-50,58H,7-47H2,1-6H3
InChIKeyAIOYXEXTLYLYRU-UHFFFAOYSA-N
MW865.42 g/mol
LogP16.14
Rot. Bonds47

About tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 91864449) has the molecular formula C54H104O7 and a molecular weight of 865.42 g/mol. Its IUPAC name is tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID91864449
Molecular FormulaC54H104O7
Molecular Weight865.42 g/mol
Exact Mass864.78
IUPAC Nametris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CC(O)(CC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C54H104O7/c1-7-13-19-25-28-34-40-48(37-31-22-16-10-4)45-59-51(55)43-54(58,53(57)61-47-50(39-33-24-18-12-6)42-36-30-27-21-15-9-3)44-52(56)60-46-49(38-32-23-17-11-5)41-35-29-26-20-14-8-2/h48-50,58H,7-47H2,1-6H3
InChIKeyAIOYXEXTLYLYRU-UHFFFAOYSA-N
XLogP16.14
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.42
LogP ≤ 516.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 91864449) is tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCC(CCCCCC)COC(=O)CC(O)(CC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is AIOYXEXTLYLYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104O7/c1-7-13-19-25-28-34-40-48(37-31-22-16-10-4)45-59-51(55)43-54(58,53(57)61-47-50(39-33-24-18-12-6)42-36-30-27-21-15-9-3)44-52(56)60-46-49(38-32-23-17-11-5)41-35-29-26-20-14-8-2/h48-50,58H,7-47H2,1-6H3.
What are the key properties of tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 865.42 g/mol, XLogP of 16.14, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hexyldecyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 91864449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).