70479445 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 8 29 8 4 5 7 16 6 8 17 11 18 19 9 10 20 21 22 12 23 13 24 15 25 14 26 14 27 28 30 31 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 3 4 5 7 16 3 1 4 3 6 8 17 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 2.866 2 4.5981 3.732 4.5981 3.732 5.4641 2.866 2.866 4.5981 5.4641 2.866 4.5981 3.732 5.4641 4.5981 3.732 4.386 3.9875 5.1541 6.001 5.7741 2.3291 5.135 6.001 2.3291 5.135 3.732 2.3291 6.001 4.9272 1.5 0 0.5 0 1.5 -1 0 0.5 -1.5 -1.5 2 -2.5 -2.5 -3 3 -0.12 0.62 2.0826 1.3923 -0.5369 -0.31 0.5369 -1.19 -1.19 1.69 -2.81 -2.81 -3.62 1.81 3.31 3.31 3 3 8 8 8 8 8 8 3 4 6 6 9 10 12 13 7 8 9 10 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-phenyl-hex-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-phenyl-5-hexenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-phenylhex-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-phenylhex-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-phenyl-hex-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-phenyl-hex-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O2/c1-3-7-10(2)12(13(14)15)11-8-5-4-6-9-11/h3-6,8-10,12H,1,7H2,2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AEDOONCLSGCHJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.115029749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC=C)C(C1=CC=CC=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC=C)C(C1=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 2021.05.07 204.115029749 15 2 0 2 0 0 0 0 1 -1