2-Prop-1-enyl-p-cymene
PubChem CID: 84398
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| Compound Synonyms | Verdoracine, 2-Prop-1-enyl-p-cymene, 14374-92-6, 2-(1-Propenyl)-p-cymene, Benzene, 1-methyl-4-(1-methylethyl)-2-(1-propenyl)-, 4-Isopropyl-1-methyl-2-propenylbenzene, 1-methyl-4-propan-2-yl-2-prop-1-enylbenzene, Benzene, 1-methyl-4-(1-methylethyl)-2-(1-propen-1-yl)-, 1-methyl-2-(prop-1-en-1-yl)-4-(propan-2-yl)benzene, p-Cymene, 2-propenyl-, EINECS 238-347-7, BRN 2552678, 1-Methyl-4-(1-methylethyl)-2-(1-propenyl)benzene, 1-05-00-00243 (Beilstein Handbook Reference), DTXSID80864501, IRICXAFZMINCTB-UHFFFAOYSA-N, PAA37492, DB-285302, NS00013160, Q27160482, 238-347-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CC=Ccccccc6C))))CC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-propan-2-yl-2-prop-1-enylbenzene |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H18 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IRICXAFZMINCTB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-methyl-4-(1-propenyl)-benzene |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC |
| Compound Name | 2-Prop-1-enyl-p-cymene |
| Kingdom | Organic compounds |
| Exact Mass | 174.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 174.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18/c1-5-6-13-9-12(10(2)3)8-7-11(13)4/h5-10H,1-4H3 |
| Smiles | CC=CC1=C(C=CC(=C1)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aromatic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279