Cyclohexyl benzoate
PubChem CID: 75486
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| Compound Synonyms | Cyclohexyl benzoate, 2412-73-9, Benzoic acid, cyclohexyl ester, D78VJ3UF7P, Hexahydrophenyl benzoate, EINECS 219-319-3, AI3-02126, DTXSID90178843, cyclohexylbenzoate, 4-benzoyloxy-cyclohexane, UNII-D78VJ3UF7P, benzoic acid cyclohexyl ester, SCHEMBL60478, DTXCID50101334, MFCD00234842, AKOS003456717, AS-82687, NS00027563, E84465, 219-319-3 |
|---|---|
| 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 | CC(CC1CCCCC1)C1CCCCC1 |
| Deep Smiles | O=Ccccccc6))))))OCCCCCC6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexyl benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O2 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCC1)c1ccccc1 |
| Inchi Key | DQZKGSRJOUYVPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cyclohexyl benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Cyclohexyl benzoate |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2 |
| Smiles | C1CCC(CC1)OC(=O)C2=CC=CC=C2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748