5113-87-1
CNP0320205.1 · C10H16 · View on COCONUT ↗
Identifiers
| Name | 5113-87-1 |
|---|
| IUPAC Name | (3~{R},6~{R})-3-isopropenyl-6-methyl-cyclohexene |
|---|
| COCONUT ID | CNP0320205.1 |
|---|
| CAS | 5113-87-1 |
|---|
| InChIKey | TWCNAXRPQBLSNO-UWVGGRQHSA-N |
|---|
| InChI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1 |
|---|
| SMILES | C=C(C)[C@H]1C=C[C@H](C)CC1 |
|---|
Properties
| Molecular Formula | C10H16 |
|---|
| Molecular Weight | 136.24 |
|---|
| Exact Mass | 136.12520 |
|---|
| Log P (ALogP) | 3.16 |
|---|
| TPSA | 0.00 |
|---|
| H-Bond Donors / Acceptors | 0 / 0 |
|---|
| Rotatable Bonds | 1 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.49 |
|---|
| NP-likeness | 3.07 |
|---|
Classification
| NP Pathway | Terpenoids |
|---|
| NP Superclass | Monoterpenoids |
|---|
| NP Class | Menthane monoterpenoids |
|---|
| Chemical Superclass | Lipids and lipid-like molecules |
|---|
| Chemical Class | Prenol lipids |
|---|
| Chemical Subclass | Monoterpenoids |
|---|
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.
