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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 151049180
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945

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).