trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate

C60H116O7 — CID 24493

IUPACtrioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57(61)55-60(64,59(63)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-58(62)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64H,4-56H2,1-3H3
InChIKeyUKBHVNMEMHTWQO-UHFFFAOYSA-N
MW949.58 g/mol
LogP18.91
Rot. Bonds56

About trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate

trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 24493) has the molecular formula C60H116O7 and a molecular weight of 949.58 g/mol. Its IUPAC name is trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID24493
Molecular FormulaC60H116O7
Molecular Weight949.58 g/mol
Exact Mass948.87
IUPAC Nametrioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57(61)55-60(64,59(63)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-58(62)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64H,4-56H2,1-3H3
InChIKeyUKBHVNMEMHTWQO-UHFFFAOYSA-N
XLogP18.91
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.58
LogP ≤ 518.91
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'}

Analyze trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 24493) is trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is UKBHVNMEMHTWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57(61)55-60(64,59(63)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-58(62)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64H,4-56H2,1-3H3.
What are the key properties of trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate?
trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 949.58 g/mol, XLogP of 18.91, 56 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 24493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).