Pentyl cinnamate
PubChem CID: 5355854
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| Compound Synonyms | Pentyl cinnamate, Amyl cinnamate, 3487-99-8, Cinnamic acid, pentyl ester, pentyl (E)-3-phenylprop-2-enoate, WXA8VUX5JL, UNII-WXA8VUX5JL, Pentyl (2E)-3-phenyl-2-propenoate, 2-Propenoic acid, 3-phenyl-, pentyl ester, 2-Propenoic acid, 3-phenyl-, pentyl ester, (2E)-, NSC-46140, 131751-34-3, NSC 46140, amylcinnamat, n-Amyl cinnamate, SCHEMBL356458, trans-cinnamic acid pentyl ester, Pentyl 3-phenyl-2-propenoate #, PENTYL 3-PHENYLPROPENOATE, NSC46140, AKOS015891352, NS00011962, Q63398909, Z762368632, 222-478-1 |
|---|---|
| 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 | CCCCCOC=O)/C=C/cccccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl (E)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QDRJCWZGTMRXCL-ZHACJKMWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | amyl cinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC |
| Compound Name | Pentyl cinnamate |
| 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/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10+ |
| Smiles | CCCCCOC(=O)/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 Hemidesmus Indicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699914