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

C66H128O7 — CID 20643440

IUPACtris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CC(O)(CC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C66H128O7/c1-7-13-19-25-31-34-40-46-51-60(49-43-37-28-22-16-10-4)57-71-63(67)55-66(70,65(69)73-59-62(53-45-39-30-24-18-12-6)54-48-42-36-33-27-21-15-9-3)56-64(68)72-58-61(50-44-38-29-23-17-11-5)52-47-41-35-32-26-20-14-8-2/h60-62,70H,7-59H2,1-6H3
InChIKeyBIEMOBPNIWQLMF-UHFFFAOYSA-N
MW1033.74 g/mol
LogP20.82
Rot. Bonds59

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

tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 20643440) has the molecular formula C66H128O7 and a molecular weight of 1033.74 g/mol. Its IUPAC name is tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID20643440
Molecular FormulaC66H128O7
Molecular Weight1033.74 g/mol
Exact Mass1032.97
IUPAC Nametris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CC(O)(CC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C66H128O7/c1-7-13-19-25-31-34-40-46-51-60(49-43-37-28-22-16-10-4)57-71-63(67)55-66(70,65(69)73-59-62(53-45-39-30-24-18-12-6)54-48-42-36-33-27-21-15-9-3)56-64(68)72-58-61(50-44-38-29-23-17-11-5)52-47-41-35-32-26-20-14-8-2/h60-62,70H,7-59H2,1-6H3
InChIKeyBIEMOBPNIWQLMF-UHFFFAOYSA-N
XLogP20.82
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds59
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.74
LogP ≤ 520.82
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-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 20643440) is tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CC(O)(CC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is BIEMOBPNIWQLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H128O7/c1-7-13-19-25-31-34-40-46-51-60(49-43-37-28-22-16-10-4)57-71-63(67)55-66(70,65(69)73-59-62(53-45-39-30-24-18-12-6)54-48-42-36-33-27-21-15-9-3)56-64(68)72-58-61(50-44-38-29-23-17-11-5)52-47-41-35-32-26-20-14-8-2/h60-62,70H,7-59H2,1-6H3.
What are the key properties of tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 1033.74 g/mol, XLogP of 20.82, 59 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 20643440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).