Alpha-Longipinene
PubChem CID: 12311396
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| Compound Synonyms | Longipinene, alpha-Longipinene, (+)-alpha-Longipinene, 5989-08-2, 104AN9V5Q1, UNII-104AN9V5Q1, (1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene, 3,3,7,9-Tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene, Longipinene (~75%), Tricyclo(5.4.0.0(2,8))undec-9-ene, 3,3,7,9-tetramethyl-, (1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene, TRICYCLO(5.4.0.02,8)UNDEC-9-ENE, 2,6,6,9-TETRAMETHYL-, (1R,2S,7R,8R)-, (+)-.alpha.-Longipinene, CHEBI:62753, 2,6,6,9-tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene, CHEBI:62752, DTXSID30975297, HICYDYJTCDBHMZ-COMQUAJESA-N, Q27132143, (1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.0?,?]undec-9-ene, 2,6,6,9-Tetramethyl-tricyclo[5.4.0.02,8]undec-9-ene Stereoisomer, alpha-Longipinene, (1R,2S,7R,8R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02,8]undec-9-ene, (+)-alpha-Longipinene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HICYDYJTCDBHMZ-COMQUAJESA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.166 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.977 |
| Compound Name | Alpha-Longipinene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.017613399999999 |
| Inchi | InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CCCC3(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Matthiola Incana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Source_db:npass_chem_all