70558178 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 17 17 17 16 39 16 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 12 16 30 31 14 32 15 33 14 15 17 34 35 36 37 38 1 1 2 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 2 1 2 1 1 1 1 1 1 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 6.3301 7.1962 3.732 4.5981 3.732 4.5981 2.866 5.4641 2.866 5.4641 2 3.732 2.866 2 3.732 6.3301 2.866 3.52 3.1215 4.8101 5.2087 3.9441 4.3426 4.386 3.9875 2.654 2.2554 5.6762 6.0747 5.252 4.8535 1.4631 4.269 1.4631 4.269 2.246 2.866 3.486 6.8671 4.845 3.345 0.345 0.845 -0.655 1.845 -1.155 2.345 -2.155 3.345 -2.655 -2.655 -4.155 -3.655 -3.655 3.845 -5.155 0.9276 0.2373 0.2624 0.9527 -1.2376 -0.5473 2.4276 1.7373 -0.5724 -1.2627 1.7624 2.4527 3.9276 3.2373 -2.345 -2.345 -3.965 -3.965 -5.155 -5.775 -5.155 5.155 8 8 8 8 8 8 9 9 11 12 13 13 11 12 14 15 14 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 205 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(p-tolyl)octanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(4-methylphenyl)octanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(4-methylphenyl)octanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(4-methylphenyl)octanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(4-methylphenyl)octanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(p-tolyl)caprylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O2/c1-13-9-11-14(12-10-13)7-5-3-2-4-6-8-15(16)17/h9-12H,2-8H2,1H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OHVUPQPBHRLRMU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)CCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)CCCCCCCC(=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 2021.05.07 234.161979940 17 0 0 0 0 0 0 0 1 -1