2,3-Heptanedione
PubChem CID: 60983
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| Compound Synonyms | 2,3-HEPTANEDIONE, 96-04-8, Heptane-2,3-dione, Acetyl valeryl, Valerylacetyl, Acetyl pentanoyl, Acetylvaleryl, FEMA No. 2543, DK55DDE86P, EINECS 202-472-5, MFCD00036550, NSC 31668, NSC-31668, DTXSID4059128, 2,3-HEPTANDIONE [FCC], CHEBI:88623, 2,3-HEPTANEDIONE [FHFI], UNII-DK55DDE86P, 2,3-Dioxoheptane, 2,3-HEPTANDIONE, SCHEMBL109416, CHEMBL364588, DTXCID5048978, BDBM22769, FEMA 2543, NSC31668, 2,3-Heptanedione, >=97%, FG, LMFA12000013, AKOS015841115, LS-13310, DB-260322, CS-0329990, H0422, NS00022908, D90861, Q26841270, InChI=1/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H, Acetylvaleryl, Heptan-2,3-dione, NSC 31668, Valerylacetyl, 2,3-Heptanedione, 202-472-5 |
|---|---|
| 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 | CCCCC=O)C=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavour ingredient. Found in tomato, beer, rum, soybean, mushroom and shoyn |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00748, P23141, P12337, P22303, P06276 |
| Iupac Name | heptane-2,3-dione |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | FJPGAMCQJNLTJC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,3-Dioxoheptane, Acetyl pentanoyl, Acetyl valeryl, Benzil-related compound, 47, FEMA 2543, Valerylacetyl, Heptane-23-dione, acetyl valeryl |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=O |
| Compound Name | 2,3-Heptanedione |
| Kingdom | Organic compounds |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 |
| Smiles | CCCCC(=O)C(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha-diketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006