643460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 16 8 4 5 9 6 10 7 11 12 13 14 8 15 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 3 5 9 4 10 6 2 1 5 3 11 7 15 8 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7.1962 6.3301 3.732 2.866 4.5981 2 5.4641 6.3301 3.732 2.866 4.5981 2.31 1.4631 1.69 5.4641 7.7331 0.44 -1.06 0.44 -0.06 -0.06 0.44 0.44 -0.06 1.06 -0.68 -0.68 0.9769 0.75 -0.0969 1.06 0.13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 123 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D208000000000000000808000000400804000001000010000000000091800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E,4E)-hexa-2,4-dienoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E,4E)-hexa-2,4-dienoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E,4E)-hexa-2,4-dienoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E,4E)-hexa-2,4-dienoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2E,4E)-hexa-2,4-dienoic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 WSWCOQWTEOXDQX-MQQKCMAXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 112.052429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C6H8O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 112.12652 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC=CC=CC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C/C=C/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 112.052429 8 0 0 0 2 2 0 0 1 3