2-Propenoic acid, 3-phenyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
PubChem CID: 2750488
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| Compound Synonyms | 2-Propenoic acid, 3-phenyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, 94440-51-4, DTXSID00372810, menthyl cinnamate, SCHEMBL5447641, DTXCID00323842 |
|---|---|
| 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 | CC(CCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCCCC6)OC=O)C=Ccccccc6)))))))))))CC)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H26O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCCC1 |
| Inchi Key | XUHLCFAFTMPEKX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | menthyl cinnamate |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC(=O)OC |
| Compound Name | 2-Propenoic acid, 3-phenyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester |
| Exact Mass | 286.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 286.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H26O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,10,12,14-15,17-18H,9,11,13H2,1-3H3 |
| Smiles | CC1CCC(C(C1)OC(=O)C=CC2=CC=CC=C2)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 Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617