tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate

C36H68O7 — CID 23434422

IUPACtris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)CCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C36H68O7/c1-30(2)22-16-10-7-13-19-25-41-33(37)28-36(40,35(39)43-27-21-15-9-12-18-24-32(5)6)29-34(38)42-26-20-14-8-11-17-23-31(3)4/h30-32,40H,7-29H2,1-6H3
InChIKeyLJPJARLBTLLORQ-UHFFFAOYSA-N
MW612.93 g/mol
LogP9.12
Rot. Bonds29

About tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 23434422) has the molecular formula C36H68O7 and a molecular weight of 612.93 g/mol. Its IUPAC name is tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID23434422
Molecular FormulaC36H68O7
Molecular Weight612.93 g/mol
Exact Mass612.50
IUPAC Nametris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)CCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C36H68O7/c1-30(2)22-16-10-7-13-19-25-41-33(37)28-36(40,35(39)43-27-21-15-9-12-18-24-32(5)6)29-34(38)42-26-20-14-8-11-17-23-31(3)4/h30-32,40H,7-29H2,1-6H3
InChIKeyLJPJARLBTLLORQ-UHFFFAOYSA-N
XLogP9.12
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.93
LogP ≤ 59.12
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(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 23434422) is tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate is CC(C)CCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C.
What is the InChIKey of tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is LJPJARLBTLLORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O7/c1-30(2)22-16-10-7-13-19-25-41-33(37)28-36(40,35(39)43-27-21-15-9-12-18-24-32(5)6)29-34(38)42-26-20-14-8-11-17-23-31(3)4/h30-32,40H,7-29H2,1-6H3.
What are the key properties of tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 612.93 g/mol, XLogP of 9.12, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 23434422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).