Myrtenic acid
PubChem CID: 86840
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| Compound Synonyms | 19250-17-0, 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid, Myrtenic acid, myrtenoic acid, Bicyclo[3.1.1]hept-2-ene-2-carboxylic acid, 6,6-dimethyl-, EINECS 242-920-7, CHEBI:25459, DTXSID20940914, 6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-carboxylic acid, Myrtenoate, 6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-carboxylate, 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate, Pina-2-ene-10-oic acid, SCHEMBL15798196, DTXCID40929423, LMPR0102120024, BS-45474, CS-0290234, NS00053737, E85163, EN300-1168557, 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylicacid, 242-920-7 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPHVDOXZJRTIMV-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Myrtenic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7197640000000005 |
| Inchi | InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12) |
| Smiles | CC1(C2CC=C(C1C2)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all