(-)-beta-Curcumene
PubChem CID: 14014430
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| Compound Synonyms | (-)-beta-curcumene, 28976-67-2, beta-Curcumene, 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene, CHEBI:62760, (R)-1-Methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene, (-)-1-[(1R)-1,5-Dimethyl-4-hexenyl]-4-methyl-1,4-cyclohexadiene, 1-methyl-4-((2R)-6-methylhept-5-en-2-yl)cyclohexa-1,4-diene, 1,4-Cyclohexadiene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-, DTXSID30905039, JXZQZARENYGJMK-CQSZACIVSA-N, FC146396, Q27132151 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@H]C=CCC=CC6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXZQZARENYGJMK-CQSZACIVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -5.589 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.699 |
| Synonyms | (-)-beta-curcumene, beta curcumene, beta-curcumene, curcumene,β-, β-curcumene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | (-)-beta-Curcumene |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.9191134 |
| Inchi | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 |
| Smiles | CC1=CCC(=CC1)[C@H](C)CCC=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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