3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate

C20H34O6 — CID 143204425

IUPAC3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate
SMILESCCCCCCOC(=O)C1CC(C(=O)OC)CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H34O6/c1-6-7-8-9-10-25-18(22)15-11-14(17(21)24-5)12-16(13-15)19(23)26-20(2,3)4/h14-16H,6-13H2,1-5H3
InChIKeyOKCGXLYCSQPEFQ-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.66
Rot. Bonds8

About 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate

3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate (PubChem CID 143204425) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate
PubChem CID143204425
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate
SMILESCCCCCCOC(=O)C1CC(C(=O)OC)CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H34O6/c1-6-7-8-9-10-25-18(22)15-11-14(17(21)24-5)12-16(13-15)19(23)26-20(2,3)4/h14-16H,6-13H2,1-5H3
InChIKeyOKCGXLYCSQPEFQ-UHFFFAOYSA-N
XLogP3.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate (CID 143204425) is 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate is CCCCCCOC(=O)C1CC(C(=O)OC)CC(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate?
The InChIKey is OKCGXLYCSQPEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-6-7-8-9-10-25-18(22)15-11-14(17(21)24-5)12-16(13-15)19(23)26-20(2,3)4/h14-16H,6-13H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate?
3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 143204425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).