4-(2-Methylcyclohex-1-enyl)-but-2-enal
PubChem CID: 5368932
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| Compound Synonyms | 4-(2-Methylcyclohex-1-enyl)-but-2-enal, LBYIRHZOBVXZRJ-SNAWJCMRSA-N, (2E)-4-(2-Methyl-1-cyclohexen-1-yl)-2-butenal # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2-methylcyclohexen-1-yl)but-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBYIRHZOBVXZRJ-SNAWJCMRSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.559 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.17 |
| Compound Name | 4-(2-Methylcyclohex-1-enyl)-but-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 164.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9896376000000005 |
| Inchi | InChI=1S/C11H16O/c1-10-6-2-3-7-11(10)8-4-5-9-12/h4-5,9H,2-3,6-8H2,1H3/b5-4+ |
| Smiles | CC1=C(CCCC1)C/C=C/C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients