1,3-Cyclohexadiene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-
PubChem CID: 12304250
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| Compound Synonyms | DTXSID40486708, 1,3-Cyclohexadiene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, 29621-78-1, (-)-.alpha.-Cuprenene, .alpha.-Cuprenene, DTXCID40437518, DYQFFTPJVWEYMH-UHFFFAOYSA-N, (S)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)cyclohexa-1,3-diene, 1,3-Cyclohexadiene, 1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]-, 1,3-Cyclohexadiene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, stereoisomer, NOTE .alpha.-Cuprenene and .beta.-Himachalene have completly different structures but have identical spectra |
|---|---|
| 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 | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Cuparane sesquiterpenoids |
| Deep Smiles | CC=CC=CCC6))CC)CCCC5C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(C2CCCC2)CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-(1,2,2-trimethylcyclopentyl)cyclohexa-1,3-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCCC(C2CCCC2)=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYQFFTPJVWEYMH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.131 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.155 |
| Synonyms | cuprenene,alpha |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC=C(C)CC1 |
| Compound Name | 1,3-Cyclohexadiene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)- |
| 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 | -4.0776134 |
| Inchi | InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3 |
| Smiles | CC1=CC=C(CC1)C2(CCCC2(C)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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