Cinnamyl butyrate
PubChem CID: 5355254
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| Compound Synonyms | Cinnamyl butyrate, 103-61-7, Cinnamyl butanoate, Cinnamyl n-butyrate, Butanoic acid, 3-phenyl-2-propenyl ester, Phenylpropenyl n-butyrate, 78761-39-4, BUTYRIC ACID, CINNAMYL ESTER, 3-Phenylallyl butyrate, trans-Cinnamyl butyrate, butanoic acid 3-phenyl-2-propenyl ester, FEMA No. 2296, [(E)-3-phenylprop-2-enyl] butanoate, 3-Phenyl-2-propen-1-yl butanoate, Butynoic acid, 3-phenyl-2-propenyl ester, 3-Phenyl-2-propenyl butanoate, Cinnamyl butyrate [FCC], 3-Phenyl-2-propen-1-yl butyrate, Cinnamyl butyrate [FHFI], EINECS 203-128-7, TKZ9V37P1G, NSC 30528, NSC-30528, BRN 3200585, AI3-02461, Butanoic acid, 3-phenyl-2-propen-1-yl ester, Butanoic acid, (2E)-3-phenyl-2-propenyl ester, Cinnamylbutyrate, ((E)-3-phenylprop-2-enyl) butanoate, FEMA 2296, UNII-TKZ9V37P1G, DTXSID2059277, 3-phenylprop-2-enyl butanoate, 3-PHENYLPROP-2-EN-1-YL BUTANOATE, MFCD00027135, WLN: 3VO2U1R, SCHEMBL356660, DTXCID7032765, CHEBI:195938, DTXSID901313849, NSC30528, (2E)-3-Phenyl-2-propenyl butyrate #, trans-Cinnamyl butyrate, >=96%, FCC, (2E)-3-phenylprop-2-en-1-yl butanoate, AS-64094, trans-Cinnamyl butyrate, analytical standard, CS-0440073, NS00012095, butanoic acid 3-phenyl-prop-2-en-1-yl ester, Q27290010, 203-128-7 |
|---|---|
| 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 | CCCC=O)OC/C=C/cccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-phenylprop-2-enyl] butanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YZYPQKZWNXANRB-UXBLZVDNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cinnamyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c/C=C/C |
| Compound Name | Cinnamyl butyrate |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| 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/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+ |
| Smiles | CCCC(=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