3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate

C21H34O8 — CID 58716018

IUPAC3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)CC(C(=O)OCCOC(=O)C(C)(C)CC)C1
InChIInChI=1S/C21H34O8/c1-6-21(4,5)20(25)29-10-9-28-19(24)16-12-14(17(22)26-7-2)11-15(13-16)18(23)27-8-3/h14-16H,6-13H2,1-5H3
InChIKeyZKJFRODRJGRXFN-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.67
Rot. Bonds10

About 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate

3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate (PubChem CID 58716018) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate
PubChem CID58716018
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)CC(C(=O)OCCOC(=O)C(C)(C)CC)C1
InChIInChI=1S/C21H34O8/c1-6-21(4,5)20(25)29-10-9-28-19(24)16-12-14(17(22)26-7-2)11-15(13-16)18(23)27-8-3/h14-16H,6-13H2,1-5H3
InChIKeyZKJFRODRJGRXFN-UHFFFAOYSA-N
XLogP2.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate (CID 58716018) is 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate is CCOC(=O)C1CC(C(=O)OCC)CC(C(=O)OCCOC(=O)C(C)(C)CC)C1.
What is the InChIKey of 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate?
The InChIKey is ZKJFRODRJGRXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O8/c1-6-21(4,5)20(25)29-10-9-28-19(24)16-12-14(17(22)26-7-2)11-15(13-16)18(23)27-8-3/h14-16H,6-13H2,1-5H3.
What are the key properties of 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate?
3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate has a molecular weight of 414.50 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O,5-O-diethyl cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 58716018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).