Isoamyl Cinnamate
PubChem CID: 5273467
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| Compound Synonyms | Isopentyl cinnamate, Isoamyl cinnamate, 7779-65-9, Isopentyl 3-phenylacrylate, Isopentyl alcohol, cinnamate, Cinnamic acid, isopentyl ester, FEMA No. 2063, Isoamyl beta-phenylacrylate, Isoamyl 3-phenyl propenoate, Isoamyl cinnamate (natural), Isopentyl 3-phenylpropenoate, Isopentyl beta-phenylacrylate, 3-methylbutyl (E)-3-phenylprop-2-enoate, 2-Propenoic acid, 3-phenyl-, 3-methylbutyl ester, EINECS 231-931-2, 3-Methylbutyl 3-phenyl-2-propenoate, AB60R20S7J, AMYL CINNAMATE [FCC], DTXCID405454, DTXSID4025454, ISOAMYL CINNAMATE [FHFI], ISOAMYL 3-PHENYL PROPENATE, 3-methylbutyl (2E)-3-phenylprop-2-enoate, 85180-66-1, UNII-AB60R20S7J, 3-methylbutyl (2E)-3-phenylacrylate, i-amyl cinnamate, Cinnamic acid, isopentyl ester (8CI), iso-Amyl Cinnamate, 3-Phenyl-acrylic acid, 3-methyl-butyl ester, 3-Phenyl-2-propenoic acid 3-methylbutyl ester, Isoamyl cinnamate, >=97%, SCHEMBL81835, CHEMBL1900511, ISOAMYL CINNAMATE [INCI], 2-Propenoic acid, 3-phenyl-, 3-methylbutyl ester, (E)-, CHEBI:191650, Isoamyl cinnamate, >=97%, FG, Tox21_200007, STL453607, isopentyl (E)-3-phenylprop-2-enoate, AKOS015914230, FI30862, NCGC00091309-01, NCGC00091309-02, NCGC00257561-01, AS-57217, Isoamyl cinnamate, natural, >=97%, FG, CAS-7779-65-9, Isopentyl (2E)-3-phenyl-2-propenoate #, CS-0455650, NS00012654, Q27273837, 231-931-2 |
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| 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 | CCCCOC=O)/C=C/cccccc6))))))))))))C |
| 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 | 225.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl (E)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JFHCDEYLWGVZMX-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | isoamyl cinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC |
| Compound Name | Isoamyl 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/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+ |
| Smiles | CC(C)CCOC(=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 Ixora Finlaysoniana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1029990