4-(2,4,4-Trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one
PubChem CID: 5363898
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| Compound Synonyms | 4-(2,4,4-Trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one, HYYFMTHLPBTTPM-AATRIKPKSA-N, (e)-4-(2,4,4-trimethylcyclohex-1,5-dien-1-yl)but-3-en-2-one, (3E)-4-(2,4,4-Trimethyl-1,5-cyclohexadien-1-yl)-3-buten-2-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | CC=O)/C=C/C=CC)CCC=C6))C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYYFMTHLPBTTPM-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.457 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.699 |
| Synonyms | 4-(2,4,4-trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C/C1=C(C)CCC=C1 |
| Compound Name | 4-(2,4,4-Trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 190.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5383732 |
| Inchi | InChI=1S/C13H18O/c1-10-9-13(3,4)8-7-12(10)6-5-11(2)14/h5-8H,9H2,1-4H3/b6-5+ |
| Smiles | CC1=C(C=CC(C1)(C)C)/C=C/C(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385 - 2. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Lutea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Reference: