tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

C60H116O7 — CID 25263528

IUPACtris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H116O7/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-65-57(61)52-60(64,59(63)67-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-58(62)66-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-56,64H,7-53H2,1-6H3
InChIKeyICWQKCGSIHTZNI-UHFFFAOYSA-N
MW949.58 g/mol
LogP18.48
Rot. Bonds53

About tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 25263528) has the molecular formula C60H116O7 and a molecular weight of 949.58 g/mol. Its IUPAC name is tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID25263528
Molecular FormulaC60H116O7
Molecular Weight949.58 g/mol
Exact Mass948.87
IUPAC Nametris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H116O7/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-65-57(61)52-60(64,59(63)67-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-58(62)66-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-56,64H,7-53H2,1-6H3
InChIKeyICWQKCGSIHTZNI-UHFFFAOYSA-N
XLogP18.48
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.58
LogP ≤ 518.48
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(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 25263528) is tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate is CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ICWQKCGSIHTZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116O7/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-65-57(61)52-60(64,59(63)67-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-58(62)66-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-56,64H,7-53H2,1-6H3.
What are the key properties of tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 949.58 g/mol, XLogP of 18.48, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 25263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).