Methyl 5-phenylvalerate
PubChem CID: 262942
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| Compound Synonyms | 20620-59-1, Methyl 5-phenylpentanoate, Methyl 5-phenylvalerate, 5-Phenyl-n-valeric acid methyl ester, Benzenepentanoic acid, methyl ester, 5-PHENYLPENTANOIC ACID METHYL ESTER, MFCD00025896, Valeric acid, 5-phenyl-, methyl ester, Methyl 5-Phenyl-n-valerate, Methyl 5-phenylpentanoate #, SCHEMBL117432, DTXSID70942807, 5-Phenylvaleric Acid Methyl Ester, NSC96991, NSC-96991, AKOS015965799, Methyl 5-phenylpentanoate, AldrichCPR, AS-62221, DB-045306, CS-0213167, P1324, D92108 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | COC=O)CCCCcccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-phenylpentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BNNWLDUOVGYRLY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | methyl 5-phenylvalerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl 5-phenylvalerate |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H16O2/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3 |
| Smiles | COC(=O)CCCCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493