3-Phenylpropyl cyclohexanecarboxylate
PubChem CID: 576409
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| Compound Synonyms | 3-Phenylpropyl cyclohexanecarboxylate, 70275-61-5, DTXSID10341875, cyclohexanecarboxylic acid 3-phenyl-propyl ester, Cyclohexanecarboxylic acid, 3-phenylpropyl ester, DTXCID70292955, HNNOWLIDJUXQBP-UHFFFAOYSA-N, AKOS015906910, 3-Phenylpropyl cyclohexanecarboxylate # |
|---|---|
| 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(CCCCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | O=CCCCCCC6))))))OCCCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCCCC1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylpropyl cyclohexanecarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O2 |
| Scaffold Graph Node Bond Level | O=C(OCCCc1ccccc1)C1CCCCC1 |
| Inchi Key | HNNOWLIDJUXQBP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cyclohexanecarboxylic acid 3-phenylpropyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 3-Phenylpropyl cyclohexanecarboxylate |
| Exact Mass | 246.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.34 |
| 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/C16H22O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2 |
| Smiles | C1CCC(CC1)C(=O)OCCCC2=CC=CC=C2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678