70476035 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 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 11 11 12 12 13 14 15 15 15 16 16 16 18 18 18 10 17 38 17 5 6 19 20 10 21 22 11 12 8 13 14 16 17 23 10 15 24 25 13 26 14 27 28 29 18 30 31 32 33 34 35 36 37 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 7 16 17 23 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 4.5981 5.4641 6.3301 4.5981 3.732 4.5981 4.5981 4.5981 2.866 3.732 3.732 5.4641 3.732 5.4641 2.866 3.732 5.4641 2 4.8101 5.2087 3.52 3.1215 4.5981 2.654 2.2554 3.1951 6.001 3.1951 6.001 3.0781 3.4766 4.042 3.1951 3.422 1.69 1.4631 2.31 6.001 -3.155 4.345 2.845 -1.155 -1.655 -0.155 1.845 2.845 -3.155 -2.655 0.345 0.345 1.345 1.345 -4.155 3.345 3.345 -4.655 -1.7376 -1.0473 -1.0724 -1.7627 3.465 -2.5724 -3.2627 0.035 0.035 1.655 1.655 -4.7376 -4.0473 3.8819 3.655 2.8081 -4.1181 -4.965 -5.1919 4.655 8 8 8 8 3 8 8 6 6 7 7 8 11 12 11 12 13 14 16 13 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 278 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D048098003208800002008802A0D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-oxohexyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-oxohexyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-oxohexyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-oxohexyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-oxidanylidenehexyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-ketohexyl)phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20O3/c1-3-4-14(16)10-7-12-5-8-13(9-6-12)11(2)15(17)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UWTQHVYVPVWNSY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.14124450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)CCC1=CC=C(C=C1)C(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)CCC1=CC=C(C=C1)C(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.14124450 18 1 0 1 0 0 0 0 1 -1