Prenyl benzoate
PubChem CID: 21265
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| Compound Synonyms | Prenyl benzoate, 5205-11-8, 3-Methyl-2-butenyl benzoate, Benzoic Acid 3-Methyl-2-butenyl Ester, 3-Methylbut-2-enyl benzoate, 3-methylbut-2-en-1-yl benzoate, 2-BUTEN-1-OL, 3-METHYL-, BENZOATE, Benzoic acid, 3-methyl-2-butenyl ester, O577ZIE86G, 2-Buten-1-ol, 3-methyl-, 1-benzoate, DTXSID8047131, EINECS 225-998-7, BRN 2046710, PRENYL BENZOATE [FHFI], DTXCID6027131, FEMA NO. 4203, MFCD00036570, Benzoic Acid Prenyl Ester, UNII-O577ZIE86G, SCHEMBL873002, CHEMBL2260710, 3-Methyl-2-butenylbenzoate (1), CHEBI:184557, BDBM233165, Tox21_302705, NCGC00256676-01, CAS-5205-11-8, B1409, CS-0155164, NS00013159, D88803, Q27285354, 225-998-7 |
|---|---|
| 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 | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6))))))OCC=CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96H96 |
| Iupac Name | 3-methylbut-2-enyl benzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | INVWRXWYYVMFQC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Prenyl benzoic acid, 2-Buten-1-ol, 3-methyl-, 1-benzoate, 2-Buten-1-ol, 3-methyl-, benzoate, 3-Methyl-2-butenyl benzoate, 3-Methylbut-2-enyl benzoate, Benzoic acid, 3-methyl-2-butenyl ester, 3-Methylbut-2-en-1-yl benzoic acid, 2-Methyl-4-benzoyloxy-2-butene, 3-Methylbut-2-en-1-yl benzoate, Prenyl benzoate, 3-methyl-2-butenyl benzoate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, cC(=O)OC |
| Compound Name | Prenyl benzoate |
| Kingdom | Organic compounds |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3 |
| Smiles | CC(=CCOC(=O)C1=CC=CC=C1)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190