616-55-7
CNP0574886.0 · C15H24O · View on COCONUT ↗
Identifiers
| Name | 616-55-7 |
|---|
| IUPAC Name | 2,4-di~{tert}-butyl-6-methyl-phenol |
|---|
| COCONUT ID | CNP0574886.0 |
|---|
| InChIKey | ZZZRZBIPCKQDQR-UHFFFAOYSA-N |
|---|
| InChI | InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)9-12(13(10)16)15(5,6)7/h8-9,16H,1-7H3 |
|---|
| SMILES | CC1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1O |
|---|
Properties
| Molecular Formula | C15H24O |
|---|
| Molecular Weight | 220.36 |
|---|
| Exact Mass | 220.18272 |
|---|
| Log P (ALogP) | 4.30 |
|---|
| TPSA | 20.23 |
|---|
| H-Bond Donors / Acceptors | 1 / 1 |
|---|
| Rotatable Bonds | 0 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.69 |
|---|
| NP-likeness | -0.10 |
|---|
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|
| NP Superclass | |
|---|
| NP Class | |
|---|
| Chemical Superclass | Benzenoids |
|---|
| Chemical Class | Benzene and substituted derivatives |
|---|
| Chemical Subclass | Phenylpropanes |
|---|
Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
