triethyl cyclohexane-1,2,4-tricarboxylate

C15H24O6 — CID 23443975

IUPACtriethyl cyclohexane-1,2,4-tricarboxylate
SMILESCCOC(=O)C1CCC(C(=O)OCC)C(C(=O)OCC)C1
InChIInChI=1S/C15H24O6/c1-4-19-13(16)10-7-8-11(14(17)20-5-2)12(9-10)15(18)21-6-3/h10-12H,4-9H2,1-3H3
InChIKeyNSXIVTVTODNMKD-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.71
Rot. Bonds6

About triethyl cyclohexane-1,2,4-tricarboxylate

triethyl cyclohexane-1,2,4-tricarboxylate (PubChem CID 23443975) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is triethyl cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl cyclohexane-1,2,4-tricarboxylate
PubChem CID23443975
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametriethyl cyclohexane-1,2,4-tricarboxylate
SMILESCCOC(=O)C1CCC(C(=O)OCC)C(C(=O)OCC)C1
InChIInChI=1S/C15H24O6/c1-4-19-13(16)10-7-8-11(14(17)20-5-2)12(9-10)15(18)21-6-3/h10-12H,4-9H2,1-3H3
InChIKeyNSXIVTVTODNMKD-UHFFFAOYSA-N
XLogP1.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.71
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 triethyl cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of triethyl cyclohexane-1,2,4-tricarboxylate (CID 23443975) is triethyl cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for triethyl cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for triethyl cyclohexane-1,2,4-tricarboxylate is CCOC(=O)C1CCC(C(=O)OCC)C(C(=O)OCC)C1.
What is the InChIKey of triethyl cyclohexane-1,2,4-tricarboxylate?
The InChIKey is NSXIVTVTODNMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-19-13(16)10-7-8-11(14(17)20-5-2)12(9-10)15(18)21-6-3/h10-12H,4-9H2,1-3H3.
What are the key properties of triethyl cyclohexane-1,2,4-tricarboxylate?
triethyl cyclohexane-1,2,4-tricarboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 23443975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).