tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate

C24H42O6 — CID 66984673

IUPACtris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate
SMILESCC(C)CCOC(=O)C1CCC(C(=O)OCCC(C)C)C(C(=O)OCCC(C)C)C1
InChIInChI=1S/C24H42O6/c1-16(2)9-12-28-22(25)19-7-8-20(23(26)29-13-10-17(3)4)21(15-19)24(27)30-14-11-18(5)6/h16-21H,7-15H2,1-6H3
InChIKeyZMZHHPWZDJMXEX-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.79
Rot. Bonds12

About tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate

tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate (PubChem CID 66984673) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate
PubChem CID66984673
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Nametris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate
SMILESCC(C)CCOC(=O)C1CCC(C(=O)OCCC(C)C)C(C(=O)OCCC(C)C)C1
InChIInChI=1S/C24H42O6/c1-16(2)9-12-28-22(25)19-7-8-20(23(26)29-13-10-17(3)4)21(15-19)24(27)30-14-11-18(5)6/h16-21H,7-15H2,1-6H3
InChIKeyZMZHHPWZDJMXEX-UHFFFAOYSA-N
XLogP4.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.79
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(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate (CID 66984673) is tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate is CC(C)CCOC(=O)C1CCC(C(=O)OCCC(C)C)C(C(=O)OCCC(C)C)C1.
What is the InChIKey of tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate?
The InChIKey is ZMZHHPWZDJMXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6/c1-16(2)9-12-28-22(25)19-7-8-20(23(26)29-13-10-17(3)4)21(15-19)24(27)30-14-11-18(5)6/h16-21H,7-15H2,1-6H3.
What are the key properties of tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate?
tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate has a molecular weight of 426.59 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 66984673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).