71245412 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 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 16 49 16 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 40 41 14 16 15 42 43 17 18 19 44 20 45 21 46 21 47 48 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 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 9 38 13 14 16 3 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 37 38 39 40 41 42 43 44 45 46 47 48 49 4.5981 2.866 8.0622 8.9282 7.1962 9.7942 6.3301 10.6603 5.4641 11.5263 4.5981 12.3923 3.732 2.866 2.866 3.732 2 3.732 2 3.732 2.866 7.6636 8.4607 9.3267 8.5297 7.5947 6.7976 9.3957 10.1928 5.9316 6.7287 11.0588 10.2617 5.8626 5.0656 11.1278 11.9248 4.5981 12.7023 12.9292 12.0823 2.654 2.2554 1.4631 4.269 1.4631 4.269 2.866 4.5981 2.19 2.19 0.19 0.69 0.69 0.19 0.19 0.69 0.69 0.19 0.19 0.69 0.69 0.19 -0.81 1.69 -1.31 -1.31 -2.31 -2.31 -2.81 -0.2849 -0.2849 1.165 1.165 1.165 1.165 -0.2849 -0.2849 -0.2849 -0.2849 1.165 1.165 1.165 1.165 -0.2849 -0.2849 -0.43 0.1531 1 1.2269 0.7726 0.0823 -1 -1 -2.62 -2.62 -3.43 2.81 1 8 8 8 8 8 8 11 15 15 17 18 19 20 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D208000200002000000888010000C808243280111080700024800008998788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-benzyldodec-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(phenylmethyl)-2-dodecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-benzyldodec-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-benzyldodec-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(phenylmethyl)dodec-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-benzyldodec-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-12-15-18(19(20)21)16-17-13-10-9-11-14-17/h9-11,13-15H,2-8,12,16H2,1H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DFIDXZDNNJMRIC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.208930132 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H28O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCC=C(CC1=CC=CC=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCC=C(CC1=CC=CC=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.208930132 21 0 0 0 1 0 1 0 1 -1