2-Methyl-2-butenyl caffeate
PubChem CID: 92015261
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| Compound Synonyms | 2-methyl-2-butenyl caffeate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CC=CCOC=O)/C=C/cccccc6)O))O))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JQOPZEVLBYDIEB-HTQCCNPISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-methyl-2-butenyl caffeate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(=O)OC, cO |
| Compound Name | 2-Methyl-2-butenyl caffeate |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H16O4/c1-3-10(2)9-18-14(17)7-5-11-4-6-12(15)13(16)8-11/h3-8,15-16H,9H2,1-2H3/b7-5+,10-3? |
| Smiles | CC=C(C)COC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| 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 Populus Nigra (Plant) Rel Props:Reference:ISBN:9788185042138