beta-Longipinene
PubChem CID: 25203064
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| Compound Synonyms | beta-Longipinene, (1S,2R,7S,8S)-2,6,6-Trimethyl-9-methylenetricyclo[5.4.0.02,8]undecane, Tricyclo[5.4.0.02,8]undecane, 2,6,6-trimethyl-9-methylene-, (1S,2R,7S,8S)-, 2,6,6-trimethyl-9-methylidenetricyclo(5.4.0.02,8)undecane, 2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecane, (1S,2R,7S,8S)-2,6,6-Trimethyl-9-methylenetricyclo(5.4.0.02,8)undecane, Tricyclo(5.4.0.02,8)undecane, 2,6,6-trimethyl-9-methylene-, (1S,2R,7S,8S)-, (-)-.beta.-Longipinene, CHEBI:192781, 41432-70-6, Q67879725, 2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.0(2,8)]undecane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCCC2C13 |
| Np Classifier Class | Longipinane sesquiterpenoids |
| Deep Smiles | C=CCCCCC6C4C)CCCC7C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C3CCCCC2C13 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCC2C3CCCCC2C13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQOVXHMHLOWECL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.143 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.692 |
| Synonyms | beta-longipinene, β-lofoline, β-longipinene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | beta-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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.162513399999999 |
| Inchi | InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h11-13H,1,5-9H2,2-4H3 |
| Smiles | CC1(CCCC2(C3C1C2C(=C)CC3)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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