70479947 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 19 20 20 20 21 21 21 6 12 19 22 48 22 6 7 23 24 9 25 8 26 27 10 28 29 11 30 31 13 32 33 34 35 36 14 15 37 38 39 17 40 18 41 17 18 19 42 43 20 21 44 45 22 46 47 1 1 2 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 6 1 5 9 25 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 4.5981 3.732 6.3301 7.1962 3.732 3.732 2.866 2.866 2.866 2 2 4.5981 2 5.4641 3.732 4.5981 5.4641 3.732 4.5981 5.4641 5.4641 6.3301 3.9441 4.3426 3.732 2.654 2.2554 3.0781 3.4766 3.2646 2.4675 1.788 1.3894 1.69 1.4631 2.31 1.38 2 2.62 6.001 3.1951 6.001 3.1951 5.6762 6.0747 5.252 4.8535 6.8671 -1.405 3.095 5.595 4.095 -2.905 -1.905 -3.405 -4.405 -1.405 -4.905 -1.905 -0.405 -5.905 0.095 0.095 1.595 1.095 1.095 2.595 3.095 4.095 4.595 -3.4876 -2.7973 -1.285 -2.8224 -3.5127 -4.9876 -4.2973 -0.9301 -0.9301 -4.3224 -5.0127 -1.3681 -2.215 -2.4419 -5.905 -6.525 -5.905 -0.215 -0.215 1.405 1.405 2.5124 3.2027 4.6776 3.9873 5.905 3 8 8 8 8 8 8 6 12 12 14 15 16 16 9 14 15 17 18 17 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 332 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208000208002420000888010608C80C263284351A827920A4C01108A9878BCCB0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(1-ethylhexoxy)phenyl]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-octan-3-yloxyphenyl)-4-oxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-octan-3-yloxyphenyl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-octan-3-yloxyphenyl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-octan-3-yloxyphenyl)-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(1-ethylhexoxy)phenyl]-4-keto-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H26O4/c1-3-5-6-7-15(4-2)22-16-10-8-14(9-11-16)17(19)12-13-18(20)21/h8-11,15H,3-7,12-13H2,1-2H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RNVKMLKIXIVSJU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.18310931 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H26O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(CC)OC1=CC=C(C=C1)C(=O)CCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(CC)OC1=CC=C(C=C1)C(=O)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.18310931 22 1 0 1 0 0 0 0 1 -1