2-[4-Methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hexa-1,3,5-trienyl]cyclohex-1-en-1-carboxaldehyde
PubChem CID: 5363101
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| Compound Synonyms | LGIKFBYSSJHCQR-ALLKAYEBSA-N, 2-[4-methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hexa-1,3,5-trienyl]cyclohex-1-en-1-carboxaldehyde, 2-[(1E,3E,5E)-4-Methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5-hexatrienyl]-1-cyclohexene-1-carbaldehyde # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexene-1-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C23H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGIKFBYSSJHCQR-ALLKAYEBSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -4.73 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.098 |
| Compound Name | 2-[4-Methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hexa-1,3,5-trienyl]cyclohex-1-en-1-carboxaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.4657496000000005 |
| Inchi | InChI=1S/C23H32O/c1-18(9-7-13-20-11-5-6-12-21(20)17-24)14-15-22-19(2)10-8-16-23(22,3)4/h7,9,13-15,17H,5-6,8,10-12,16H2,1-4H3/b13-7+,15-14+,18-9+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=C(CCCC2)C=O)/C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients