tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate

C33H60O6 — CID 518106

IUPACtris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate
SMILESCC(C)CC(C)(C)COC(=O)C1CCC(C(=O)OCC(C)(C)CC(C)C)C(C(=O)OCC(C)(C)CC(C)C)C1
InChIInChI=1S/C33H60O6/c1-22(2)16-31(7,8)19-37-28(34)25-13-14-26(29(35)38-20-32(9,10)17-23(3)4)27(15-25)30(36)39-21-33(11,12)18-24(5)6/h22-27H,13-21H2,1-12H3
InChIKeyZVATUIQDXPRJFN-UHFFFAOYSA-N
MW552.84 g/mol
LogP7.87
Rot. Bonds15

About tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate

tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate (PubChem CID 518106) has the molecular formula C33H60O6 and a molecular weight of 552.84 g/mol. Its IUPAC name is tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate
PubChem CID518106
Molecular FormulaC33H60O6
Molecular Weight552.84 g/mol
Exact Mass552.44
IUPAC Nametris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate
SMILESCC(C)CC(C)(C)COC(=O)C1CCC(C(=O)OCC(C)(C)CC(C)C)C(C(=O)OCC(C)(C)CC(C)C)C1
InChIInChI=1S/C33H60O6/c1-22(2)16-31(7,8)19-37-28(34)25-13-14-26(29(35)38-20-32(9,10)17-23(3)4)27(15-25)30(36)39-21-33(11,12)18-24(5)6/h22-27H,13-21H2,1-12H3
InChIKeyZVATUIQDXPRJFN-UHFFFAOYSA-N
XLogP7.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate (CID 518106) is tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate is CC(C)CC(C)(C)COC(=O)C1CCC(C(=O)OCC(C)(C)CC(C)C)C(C(=O)OCC(C)(C)CC(C)C)C1.
What is the InChIKey of tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate?
The InChIKey is ZVATUIQDXPRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O6/c1-22(2)16-31(7,8)19-37-28(34)25-13-14-26(29(35)38-20-32(9,10)17-23(3)4)27(15-25)30(36)39-21-33(11,12)18-24(5)6/h22-27H,13-21H2,1-12H3.
What are the key properties of tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate?
tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate has a molecular weight of 552.84 g/mol, XLogP of 7.87, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,4-trimethylpentyl) cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 518106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).