5-Isopropyl-6-methyl-hepta-3,5-dien-2-ol
PubChem CID: 5363138
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| Compound Synonyms | 5-Isopropyl-6-methyl-hepta-3,5-dien-2-ol, YMAQXOPPAMCPRY-VOTSOKGWSA-N, (3E)-5-Isopropyl-6-methyl-3,5-heptadien-2-ol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC/C=C/C=CC)C))CC)C)))))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-6-methyl-5-propan-2-ylhepta-3,5-dien-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMAQXOPPAMCPRY-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.339 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.2 |
| Synonyms | 5-isopropyl-6-methyl-hepta-3,5-dien-2-ol |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=C(C)C, CO |
| Compound Name | 5-Isopropyl-6-methyl-hepta-3,5-dien-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 168.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8714359999999997 |
| Inchi | InChI=1S/C11H20O/c1-8(2)11(9(3)4)7-6-10(5)12/h6-8,10,12H,1-5H3/b7-6+ |
| Smiles | CC(C)C(=C(C)C)/C=C/C(C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1308276 - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all