Geranyl benzoate
PubChem CID: 5353011
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| Compound Synonyms | Geranyl benzoate, 94-48-4, Geraniol benzoate, Benzoic acid, geraniol ester, 2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (2E)-, FEMA No. 2511, Benzoic acid geranyl ester, trans-3,7-Dimethyl-2,6-octadien-1-yl benzoate, 3,7-dimethylocta-2,6-dien-1-yl benzoate, EINECS 202-337-0, [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate, BRN 3119464, B4M42WH83V, AI3-35981, 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, BENZOATE, (E)-, benzoic acid geraniol ester, GERANYL BENZOATE [FCC], 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-benzoate, (2E)-, GERANYL BENZOATE [FHFI], CHEBI:156234, 3-09-00-00412 (Beilstein Handbook Reference), (2E)-3,7-dimethylocta-2,6-dien-1-yl benzoate, 3,7-DIMETHYL-2,6-OCTADIEN-1-YL BENZOATE, Benzoicacid,geraniolester, , ((2E)-3,7-dimethylocta-2,6-dienyl) benzoate, UNII-B4M42WH83V, MFCD00036513, (2E)-3,7-Dimethyl-2,6-octadienyl benzoate, (2E)-geranyl benzoate, (2Z)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL BENZOATE, Benzoic acid, geranyl ester, SCHEMBL584936, SCHEMBL584937, DTXSID4052637, AAA09448, 3,7-dimethylocta-2,6-dien-1-ylbenzoate, (E)-3,7-dimethylocta-2,6-dienyl benzoate, NS00012494, D93581, (E)-3,7-Dimethylocta-2,6-dien-1-yl benzoate, 2,6-Octadien-1-ol, 3,7-dimethyl, benzoate, (E)-, 2,6-Octadien-1-ol,3,7-dimethyl-,1-benzoate,(2E)-, Q27274360, (E)-3,7-DIMETHYL-2,6-OCTADIENE-1-YL BENZOATE, 202-337-0 |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | C/C=CCOC=O)cccccc6))))))))))/CCC=CC)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YDVXYTIIPGKIJP-NTCAYCPXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | geranyl benzoate, geranylbenzoate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cC(=O)OC |
| Compound Name | Geranyl benzoate |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| 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/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+ |
| Smiles | CC(=CCC/C(=C/COC(=O)C1=CC=CC=C1)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1016 - 2. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1331 - 3. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199811/12)13:6<373::aid-ffj749>3.0.co;2-g - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682