2,2,4-Trimethyl-3-cyclohexenecarboxaldehyde
PubChem CID: 102680
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| Compound Synonyms | 3-Cyclohexene-1-carboxaldehyde, 2,2,4-trimethyl-, Pseudo-cyclocitral, 1726-47-2, 2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde, 76F73P1ELR, 2,2,4-Trimethyl-3-cyclohexenecarboxaldehyde, DTXSID00862741, 1,3,3-trimethylcyclohex-1-ene-4-carboxaldehyde, 1-FORMYL-2,2,4-TRIMETHYL-3-CYCLOHEXENE, 2,2,4-TRIMETHYL-3-CYCLOHEXENE-1-CARBOXALDEHYDE, Pseudocyclocitral, UNII-76F73P1ELR, DTXCID30811464, DB-324517, NS00121269, 2,2,4-Trimethyl-3-cyclohexene-1-carbaldehyde #, Q27266486, 1,3,3-Trimethylcyclohex-1-ene-4-carboxaldehyde, (+,-)- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDSNFOIVNIUNDP-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.604 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.612 |
| Compound Name | 2,2,4-Trimethyl-3-cyclohexenecarboxaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9715694000000001 |
| Inchi | InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3 |
| Smiles | CC1=CC(C(CC1)C=O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients