Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1R,2S,5R)-rel-
PubChem CID: 170088
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| Compound Synonyms | Racemic menthyl benzoate, MENTHYL BENZOATE, 6284-35-1, EINECS 254-061-5, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1R,2S,5R)-rel-, (1)-(1alpha,2beta,5alpha)-2-(Isopropyl)-5-methylcyclohexyl benzoate, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, benzoate, (1R,2S,5R)-rel-, 38649-18-2, Spectrum_000279, SpecPlus_000853, Spectrum2_001150, Spectrum3_000668, Spectrum4_001889, Spectrum5_000518, BSPBio_002335, KBioGR_002422, KBioSS_000759, DivK1c_006949, SPECTRUM1800005, SPBio_001079, CHEMBL3039111, SCHEMBL17407563, KBio1_001893, KBio2_000759, KBio2_003327, KBio2_005895, KBio3_001555, NSC7335, TTYVYRHNIVBWCB-VNQPRFMTSA-N, DTXSID701165296, NSC-7335, CCG-40072, SDCCGMLS-0066891.P001, NCGC00178701-01, NS00044492, SR-05000002511, SR-05000002511-1, BRD-K12427081-001-02-4, (1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL BENZOATE, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1R,2S,5R)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C17H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TTYVYRHNIVBWCB-VNQPRFMTSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -5.217 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.868 |
| Compound Name | Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1R,2S,5R)-rel- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.989821610526316 |
| Inchi | InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC=CC=C2)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all