(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedial
PubChem CID: 11109238
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| Compound Synonyms | crocetin dialdehyde, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial, Crocetindial, 8,8'-Diapocarotene-8,8'-dial, Crocetindial/ Crocetin dialdehyde, SCHEMBL2616645, CHEBI:53166, 8',8-diapocarotene-8',8-dial, LMPR0104010021, Crocetin dialdehyde, analytical standard, DB-246823, C19730, Q27123994, 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-septene-1,16-dial, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedial, (2E,4e,6e,8e,10e,12e,14e)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptenedial |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O))C)))))C))))))/C)))))/C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O2 |
| Inchi Key | YHCIKUXPWFLCFN-QHUUTLAPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 8, 8'-diapocarotenedial (crocetin dialdehyde), 8, 8’-diapocarotenedial (crocetin dialdehyde), crocetin dialdehyde |
| Esol Class | Soluble |
| Functional Groups | C/C(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(/C)C=O |
| Compound Name | (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedial |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C=O)/C)/C)/C=C/C=C(/C=O)\C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
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