(R)-4-Phenyl-2-acetoxybutane
PubChem CID: 6950760
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| Compound Synonyms | (R)-4-Phenyl-2-acetoxybutane, (R)-4-Phenyl-2-butanol, acetate, 1-Phenyl-3-acetoxybutane, (+-)-, UNII-N98J91O56W, (R)-4-Phenyl-2-butanol acetate ester, N98J91O56W, 4-Phenyl-2-butyl acetate, (+-)-, 129098-41-5, Benzenepropanol, alpha-methyl-, acetate, (R)-, Benzenepropanol, alpha-methyl-, acetate, (alphaR)-, Benzenepropanol, alpha-methyl-, 1-acetate, (alphaR)-, SCHEMBL2939724, (+)-1-phenyl-3-acetoxybutane, DTXSID10156062, IVEWTAOGAGBQGG-SNVBAGLBSA-N, (R)-1-methyl-3-phenylpropyl acetate, 1-PHENYL-3-ACETOXYBUTANE, (+)-, 4-PHENYL-2-BUTYL ACETATE, (+)-, Q27284728, BENZENEPROPANOL, .ALPHA.-METHYL-, ACETATE, (R)-, BENZENEPROPANOL, .ALPHA.-METHYL-, 1-ACETATE, (.ALPHA.R)-, BENZENEPROPANOL, .ALPHA.-METHYL-, ACETATE, (.ALPHA.R)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-4-phenylbutan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C12H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVEWTAOGAGBQGG-SNVBAGLBSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.731 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.055 |
| Compound Name | (R)-4-Phenyl-2-acetoxybutane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.820942457142857 |
| Inchi | InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1 |
| Smiles | C[C@H](CCC1=CC=CC=C1)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients