57509141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -1 2 -1 3 -1 4 -1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 18 19 16 17 18 19 24 25 26 27 28 29 13 16 20 17 21 15 18 22 19 23 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 12 16 20 13 21 17 2 1 14 18 22 15 23 19 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 4.3301 0 0 4.3301 3.4641 0.866 0.866 3.4641 6.8671 6.8671 6.8671 2.5981 1.732 1.732 2.5981 3.4641 0.866 0.866 3.4641 2.5981 1.732 1.732 2.5981 7.404 6.3301 7.404 6.3301 7.404 6.3301 5.5 6 1.5 1 7 4.5 0 2.5 3.25 5.75 0.75 5.5 6 1.5 1 6 5.5 1 1.5 4.88 6.62 2.12 0.38 3.56 3.56 6.06 6.06 1.06 1.06 -4 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703C00000000000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000000880020D208000000000000000808000000400004000000000010000000000001800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;trihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioate;trihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioate;trihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;trihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;trihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 difumarate;trihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C4H4O4.3H2O/c2*5-3(6)1-2-4(7)8;;;/h2*1-2H,(H,5,6)(H,7,8);3*1H2/p-4/b2*2-1+;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SWEGYVABIIPISO-NFMYELBMSA-J Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.02231113 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H10O11-4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].O.O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 164 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.02231113 19 0 0 0 2 2 0 0 5 -1