2-Methyl-5-(propan-2-yl)cyclohexyl acetate
PubChem CID: 89383
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| Compound Synonyms | Neocarvomenthyl acetate, 7460-78-8, Neoisocarvomenthyl acetate, 2-methyl-5-(propan-2-yl)cyclohexyl acetate, 5-Isopropyl-2-methylcyclohexyl acetate #, EINECS 244-027-8, EINECS 257-265-2, EINECS 257-268-9, 20777-43-9, SCHEMBL6716947, DTXSID50866198, (1alpha,2alpha,5alpha)-5-(Isopropyl)-2-methylcyclohexyl acetate, (1)-(1alpha,2beta,5alpha)-5-(Isopropyl)-2-methylcyclohexyl acetate, NSC404222, NSC-404222, 51547-99-0, NS00088164, NS00089200 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=O)OCCCCCC6C))))CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methyl-5-propan-2-ylcyclohexyl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | JAKFDYGDDRCJLY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | neoiso-carvomenthyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Methyl-5-(propan-2-yl)cyclohexyl acetate |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3 |
| Smiles | CC1CCC(CC1OC(=O)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.775081