70479441 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 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 13 13 13 14 14 15 15 10 29 10 4 6 10 16 5 8 7 9 14 17 18 13 19 20 11 21 12 22 12 23 24 25 26 27 15 28 30 31 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 3 4 6 10 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 5.4641 6.3301 4.5981 4.5981 3.732 3.732 2.866 5.4641 3.732 5.4641 5.4641 4.5981 2 3.732 2.866 4.5981 3.1215 3.52 3.2646 2.4675 6.001 3.1951 6.001 4.5981 1.69 1.4631 2.31 4.269 6.001 2.866 2.3291 2 0.5 0.5 -0.5 -1 1 -0.5 -1 -2 1 -2 -2.5 -1 2 2.5 1.12 1.1077 0.4174 -0.0251 -0.0251 -0.69 -2.31 -2.31 -3.12 -0.4631 -1.31 -1.5369 2.31 2.31 3.12 2.19 3 8 8 8 8 8 8 3 4 4 5 8 9 11 6 5 8 9 11 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 223 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethylphenyl)pent-4-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethylphenyl)-4-pentenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethylphenyl)pent-4-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethylphenyl)pent-4-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethylphenyl)pent-4-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethylphenyl)pent-4-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O2/c1-3-7-12(13(14)15)11-9-6-5-8-10(11)4-2/h3,5-6,8-9,12H,1,4,7H2,2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RVIKUKUJAVXUKO-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 CCC1=CC=CC=C1C(CC=C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=CC=C1C(CC=C)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 1 0 1 0 0 0 0 1 -1