Cinnamyl valerate
PubChem CID: 5367959
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| Compound Synonyms | Cinnamyl valerate, 10482-65-2, [(E)-3-phenylprop-2-enyl] pentanoate, Pentanoic acid, 3-phenyl-2-propenyl ester, Valeric acid, cinnamyl ester, Cinnamyl N-valerate, EINECS 233-987-3, 3-Phenyl-2-propenyl pentanoate, ((E)-3-phenylprop-2-enyl) pentanoate, cinnamyl pentanoate, SCHEMBL1305900, NS00054388, 233-987-3 |
|---|---|
| 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 | Cinnamic acids and derivatives |
| Deep Smiles | CCCCC=O)OC/C=C/cccccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-phenylprop-2-enyl] pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FLSKWIBFXUNBAW-JXMROGBWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cinnamyl pentanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c/C=C/C |
| Compound Name | Cinnamyl valerate |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3/b10-7+ |
| Smiles | CCCCC(=O)OC/C=C/C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Discolor (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698063