5283028 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 30 31 32 33 34 35 36 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 14 35 14 16 36 16 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 16 34 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 13 11 33 15 34 16 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 30 31 32 33 34 35 36 13.7953 12.9292 2.5369 3.403 8.5991 9.4651 7.7331 10.3312 6.8671 11.1972 6.001 12.0632 5.135 12.9292 4.269 3.403 8.9976 8.2006 9.0666 9.8637 7.3346 8.1316 10.7297 9.9326 7.2656 6.4685 10.7987 11.5957 5.6025 6.3996 12.4617 11.6647 5.135 4.269 14.3322 2 0.25 -1.25 -0.25 1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.87 -0.87 -0.06 0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D2080000000020000008080100004800041200010000500004800008118388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-dodec-2-enedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-2-dodecenedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-dodec-2-enedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-dodec-2-enedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-dodec-2-enedioic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MAZWDMBCPDUFDJ-VQHVLOKHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.136159 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H20O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.2848 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCCCC(=O)O)CCCC=CC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCCCC(=O)O)CCC/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.136159 16 0 0 0 1 1 0 0 1 1