5-Isopropenyl-2-methylcyclopent-1-enecarboxaldehyde
PubChem CID: 572089
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| Compound Synonyms | 5-Isopropenyl-2-methylcyclopent-1-enecarboxaldehyde, 3865-09-6, SCHEMBL10917349, DTXSID70341290, ZMGHTPVRMQMFQG-UHFFFAOYSA-N, 1-Cyclopentene-1-carboxaldehyde, 2-methyl-5-(1-methylethenyl)-, 5-Isopropenyl-2-methyl-1-cyclopentene-1-carbaldehyde # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | O=CC=CC)CCC5C=C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-prop-1-en-2-ylcyclopentene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMGHTPVRMQMFQG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-methyl-5-isopropenyl-1-cyclopenten-1-carboxaldehyde |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C=O |
| Compound Name | 5-Isopropenyl-2-methylcyclopent-1-enecarboxaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0505702 |
| Inchi | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,9H,1,4-5H2,2-3H3 |
| Smiles | CC1=C(C(CC1)C(=C)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all