Megastigmatrienone A
PubChem CID: 6437599
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| Compound Synonyms | Megastigmatrienone A, 5492-79-5, Tabanone, 13215-88-8, (Z,E)-4-(2-Butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one, (4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one, 3QY2F7PCN3, 2-Cyclohexen-1-one, 4-(2-buten-1-ylidene)-3,5,5-trimethyl-, 2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-, (Z,E)-, UNII-ZY0HOK56PM, UNII-3QY2F7PCN3, EINECS 226-825-8, EINECS 236-187-2, megastigmatrien-3-one, 4-(2-Butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one, ZY0HOK56PM, MEGASTIGMATRIENONE 1, 4-(But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone, (E)-4-((E)-But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone, SCHEMBL1774825, Megastigma-4,6,8-trien-3-one, (4E)-4-[(2E)-BUT-2-EN-1-YLIDENE]-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE, CBQXHTWJSZXYSK-DOHVUMKLSA-N, DTXSID501315386, 5164-78-3, AKOS025294305, ES-2002, (6E,8E)-4,6,8-megastigmatrien-3-one, Q22137252, 2-Cyclohexen-1-one, 4-(2E)-2-butenylidene-3,5,5-trimethyl-, (4Z)-, 2-CYCLOHEXEN-1-ONE, 4-(2E)-2-BUTEN-1-YLIDENE-3,5,5-TRIMETHYL-, (4Z)- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C13H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBQXHTWJSZXYSK-DVIJZSFDSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.417 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.832 |
| Compound Name | Megastigmatrienone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 190.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5917732000000004 |
| Inchi | InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7+ |
| Smiles | C/C=C/C=C/1\C(=CC(=O)CC1(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients