Propanoic acid, 2-hydroxy-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester
PubChem CID: 106971
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| Compound Synonyms | Borneol lactate, 67923-58-4, EINECS 267-774-1, 1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl lactate, DTXSID70867405, 1,7,7-Trimethylbicyclo(2,2,1)heptan-2-ol, 2-hydroxypropanoate, Propanoic acid, 2-hydroxy-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, Propanoic acid, 2-hydroxy-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl lactate, 2-hydroxypropanoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester, Propanoic acid, 2-hydroxy-, 1,7,7-trimethylbicyclo(2.2.1)heptan-2-yl ester, Propanoic acid, 2-hydroxy-, 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl ester, DTXCID80815593, PKKVIPFBICXMFP-UHFFFAOYSA-N, NS00056354 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxypropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKKVIPFBICXMFP-UHFFFAOYSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -5.065 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.692 |
| Compound Name | Propanoic acid, 2-hydroxy-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5966591999999995 |
| Inchi | InChI=1S/C13H22O3/c1-8(14)11(15)16-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,14H,5-7H2,1-4H3 |
| Smiles | CC(C(=O)OC1CC2CCC1(C2(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients