1.0 2020-05-05 15:49:19 UTC 2020-05-05 18:38:58 UTC BMDB0109658 1,2-Cyclohexanedione 1,2-Cyclohexadione 1,2-Dioxocyclohexane Cyclohexan-1,2-dione 1,2-CYCLOHEXANEDIONE,ketone form 2-Hydroxy-2-cyclohexen-1-one Cyclohexane-1,2-dione Cyclohexanecarbonitrile 1,2-Cyclohexanedione C6H8O2 112.1265 112.0524295 cyclohexane-1,2-dione 1,2-cyclohexanedione 765-87-7 O=C1CCCCC1=O InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 OILAIQUEIWYQPH-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Organic oxide Aliphatic homomonocyclic compounds a ketone cyclohexanedione logp 0.77 ALOGPS logs -0.45 ALOGPS logp 1.33 ChemAxon pka_strongest_acidic 16.9 ChemAxon pka_strongest_basic -8.5 ChemAxon iupac cyclohexane-1,2-dione ChemAxon average_mass 112.1265 ChemAxon mono_mass 112.0524295 ChemAxon smiles O=C1CCCCC1=O ChemAxon formula C6H8O2 ChemAxon inchi InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 ChemAxon inchikey OILAIQUEIWYQPH-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 28.99 ChemAxon polarizability 11.31 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 4403 Specdb::MsIr 4404 Specdb::CMs 17849 Specdb::CMs 28424 Specdb::CMs 32157 Specdb::CMs 32158 Specdb::CMs 32159 Specdb::CMs 32160 Specdb::CMs 100745 Specdb::CMs 100746 Specdb::CMs 100747 Specdb::CMs 100748 Specdb::CMs 100749 Specdb::CMs 160779 Specdb::NmrOneD 163569 Specdb::NmrOneD 163570 Specdb::NmrOneD 163571 Specdb::NmrOneD 163572 Specdb::NmrOneD 163573 Specdb::NmrOneD 163574 Specdb::NmrOneD 163575 Specdb::NmrOneD 163576 Specdb::NmrOneD 163577 Specdb::NmrOneD 163578 Specdb::NmrOneD 163579 Specdb::NmrOneD 163580 Specdb::NmrOneD 163581 Specdb::NmrOneD 163582 Specdb::NmrOneD 163583 Specdb::NmrOneD 163584 Specdb::NmrOneD 163585 Specdb::NmrOneD 163586 Specdb::NmrOneD 163587 Specdb::NmrOneD 163588 Specdb::MsMs 69612 Specdb::MsMs 69613 Specdb::MsMs 69614 Specdb::MsMs 127932 Specdb::MsMs 127933 Specdb::MsMs 127934 Specdb::MsMs 2812337 Specdb::MsMs 2812338 Specdb::MsMs 2812339 Specdb::MsMs 2897157 Specdb::MsMs 2897158 Specdb::MsMs 2897159 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB003408 12465 13006 41674 C06105 1,2-Cyclohexanedione