4-(Prop-1-en-2-yl)benzaldehyde
PubChem CID: 14597914
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| Compound Synonyms | 4-(prop-1-en-2-yl)benzaldehyde, 10133-50-3, 4-prop-1-en-2-ylbenzaldehyde, 4-(1-methylethenyl)benzaldehyde, 83R6TC4DA4, Benzaldehyde, 4-(1-methylethenyl)-, 4-Isopropenylbenzaldehyde, p-Isopropenylbenzaldehyde, 4-isopropenyl-benzaldehyde, UNII-83R6TC4DA4, SCHEMBL47357, CHEBI:173616, DTXSID801303619, p-Mentha-1,3,5,8-tetraen-7-al, AKOS015895247, DB-315908, EN300-737125 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | O=Ccccccc6))C=C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of Roman chamomile oil (Anthemis nobilis). 4-(1-Methylethenyl)benzaldehyde is found in roman camomile and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-prop-1-en-2-ylbenzaldehyde |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Subclass | Phenylpropenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IRWAASJGTLXGMV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-Isopropenylbenzaldehyde, p-Mentha-1,3,5,8-tetraen-7-al, P-Mentha-1,3,5,8-tetraen-7-al, 4-isopropenyl benzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC(=C)C, cC=O |
| Compound Name | 4-(Prop-1-en-2-yl)benzaldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 146.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 146.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H10O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-7H,1H2,2H3 |
| Smiles | CC(=C)C1=CC=C(C=C1)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropenes |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405 - 4. Outgoing r'ship
FOUND_INto/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405