2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde
PubChem CID: 11819211
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| Compound Synonyms | 2,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde, 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde, 162376-82-1, 1,4-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl- (9CI), 1,4-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-, SCHEMBL9065605, CHEBI:195899, DTXSID501222872, DB-279114, 2,6,6-Trimethylcyclohexa-1,4-dienecarbaldehyde |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Steam volatile constituent (ca.3%) of saffron (Crocus sativus) essential oil |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C10H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXVHXJQWKAFHQW-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde |
| Compound Name | 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0535702000000002 |
| Inchi | InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4,6-7H,5H2,1-3H3 |
| Smiles | CC1=C(C(C=CC1)(C)C)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients