4,5-Dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride
PubChem CID: 226297
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| Compound Synonyms | 5438-24-4, 5,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione, 5,6-dimethyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione, 13303-36-1, 4,5-dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride, 5,6-dimethyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione, NSC16641, SCHEMBL3315680, DTXSID40927904, UJYUDTPLHOZSGT-UHFFFAOYSA-N, 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5,6-dimethyl-, 4-Cyclohexene-1, 4,5-dimethyl-, ALBB-013680, MFCD00177933, NSC-16641, NSC244461, AKOS001025723, AKOS016340131, AS-0028, NSC-244461, 1, 3a,4,7,7a-tetrahydro-5,6-dimethyl-, CS-0319854, H30458, 5,6-Dimethyl-3a,4,7,7a-tetrahydro-isobenzofuran-1, 3-dione, 5,6-dimethyl-3a,4,7,7a-tetrahydro-isobenzofurane-1,3-dione, 637-286-7 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJYUDTPLHOZSGT-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 4,5-Dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3289585999999998 |
| Inchi | InChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3 |
| Smiles | CC1=C(CC2C(C1)C(=O)OC2=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients