tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate

C21H30O9 — CID 58220517

IUPACtris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate
SMILESC=COCCOC(=O)C1CC(C(=O)OCCOC=C)CC(C(=O)OCCOC=C)C1
InChIInChI=1S/C21H30O9/c1-4-25-7-10-28-19(22)16-13-17(20(23)29-11-8-26-5-2)15-18(14-16)21(24)30-12-9-27-6-3/h4-6,16-18H,1-3,7-15H2
InChIKeyLYTZHKPFVWPYGQ-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.13
Rot. Bonds15

About tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate

tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate (PubChem CID 58220517) has the molecular formula C21H30O9 and a molecular weight of 426.46 g/mol. Its IUPAC name is tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate
PubChem CID58220517
Molecular FormulaC21H30O9
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Nametris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate
SMILESC=COCCOC(=O)C1CC(C(=O)OCCOC=C)CC(C(=O)OCCOC=C)C1
InChIInChI=1S/C21H30O9/c1-4-25-7-10-28-19(22)16-13-17(20(23)29-11-8-26-5-2)15-18(14-16)21(24)30-12-9-27-6-3/h4-6,16-18H,1-3,7-15H2
InChIKeyLYTZHKPFVWPYGQ-UHFFFAOYSA-N
XLogP2.13
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate (CID 58220517) is tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate is C=COCCOC(=O)C1CC(C(=O)OCCOC=C)CC(C(=O)OCCOC=C)C1.
What is the InChIKey of tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate?
The InChIKey is LYTZHKPFVWPYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O9/c1-4-25-7-10-28-19(22)16-13-17(20(23)29-11-8-26-5-2)15-18(14-16)21(24)30-12-9-27-6-3/h4-6,16-18H,1-3,7-15H2.
What are the key properties of tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate?
tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate has a molecular weight of 426.46 g/mol, XLogP of 2.13, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 58220517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).