Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde
PubChem CID: 11217254
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| Compound Synonyms | Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 73991-29-4, SCHEMBL6036395, DTXSID40458965, bicyclo[3.1.1]hept-2-en-2-carbaldehyd, bicyclo[3.1.1]hept-2-ene-2-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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | O=CC=CCCCC6C4 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bicyclo[3.1.1]hept-2-ene-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | PWVXOZMACNWSII-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bicyclo[3,1,1]hept-2-ene-2-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C=O |
| Compound Name | Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H10O/c9-5-7-2-1-6-3-8(7)4-6/h2,5-6,8H,1,3-4H2 |
| Smiles | C1C=C(C2CC1C2)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 Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813249