2,5-Hexanedione
PubChem CID: 8035
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| Compound Synonyms | 2,5-HEXANEDIONE, Acetonylacetone, 110-13-4, Hexane-2,5-dione, 1,2-Diacetylethane, 2,5-Diketohexane, 2,5-Hexadione, Diacetonyl, Acetonyl acetone, Acetone, acetonyl-, 2,5-Hexandione, 2,5-Dioxohexane, alpha,beta-Diacetylethane, NSC 7621, .alpha.,.beta.-Diacetylethane, CCRIS 2919, EINECS 203-738-3, UNII-C0Z8884J3P, BRN 0506525, DTXSID8030138, CHEBI:85014, Hexanedione-(2,5), AI3-02399, NSC-7621, MFCD00008792, CH3COCH2CH2COCH3, ACETONYLACETONE [MI], MLS001065580, DTXCID6010138, C0Z8884J3P, 4-01-00-03688 (Beilstein Handbook Reference), SMR000568468, hexanedione, 2,5-, alpha, beta-diacetylethane, acetonylaceton, 2,5Diketohexane, 2,5Hexandione, Acetonylacetone (2,5-Hexandione), 1,2Diacetylethane, 2,5Hexadione, a,b-Diacetylethane, hexan-2, hexan-2,5-dione, hexan-2,5-dion, ACAN, 2,5-hexane-di-one, alpha,betaDiacetylethane, 2,5-Hexanedione, 97%, cid_8035, SCHEMBL10001, 2,5-Hexanedione, >=98%, WLN: 1V2V1, CHEMBL1564795, BDBM73981, Acetonylacetone/2,5-Diketohexane, NSC7621, CS-D1203, XDA13507, Tox21_200618, BBL027731, LMFA12000081, STL194267, 2,5-Hexanedione, analytical standard, AKOS000119007, GS-3782, NCGC00091466-01, NCGC00091466-02, NCGC00258172-01, CAS-110-13-4, DB-029411, H0101, NS00011933, EN300-19144, 2,5-Hexanedione, puriss. p.a., >=99.0%, D71099, 2,5-Hexanedione, Vetec(TM) reagent grade, 98%, A802149, Q209264, F0001-0216 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CCC=O)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexane-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Inchi Key | OJVAMHKKJGICOG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,5-hexanedione |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,5-Hexanedione |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 |
| Smiles | CC(=O)CCC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895199