70291583 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 8 8 8 6 6 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 5 11 23 47 23 5 6 24 25 9 26 7 27 28 8 10 12 13 29 30 31 15 32 14 33 34 17 18 16 35 19 36 37 16 38 39 20 40 21 41 42 43 44 22 45 22 46 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 1 4 9 26 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 4.5981 9.7942 8.0622 6.3301 5.4641 7.1962 8.0622 8.9282 5.4641 8.0622 3.732 8.9282 9.7942 2.866 8.9282 9.7942 9.7942 8.0622 2 9.7942 8.0622 8.9282 8.9282 6.7287 5.9316 5.4641 6.7976 7.5947 4.8441 5.4641 6.0841 7.5252 3.3335 4.1306 10.3312 3.2646 2.4675 8.9282 10.3312 10.3312 7.5252 1.69 1.4631 2.31 10.3312 7.5252 9.7942 2.06 -2.94 -2.94 2.06 1.56 1.56 2.06 1.56 0.56 3.06 1.56 0.56 2.06 2.06 3.56 3.06 0.06 0.06 1.56 -0.94 -0.94 -1.44 -2.44 2.5349 2.5349 2.18 1.085 1.085 0.56 -0.06 0.56 3.37 1.085 1.085 1.75 2.5349 2.5349 4.18 3.37 0.37 0.37 2.0969 1.25 1.0231 -1.25 -1.25 -3.56 3 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 8 10 12 12 13 15 17 18 20 21 9 8 10 13 15 17 18 16 16 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 347 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320880000600880220D208000200002400000888010008C808263280151082710024C00108998788C8F08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3-propoxybutyl)phenyl]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3-propoxybutyl)phenyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3-propoxybutyl)phenyl]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3-propoxybutyl)phenyl]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3-propoxybutyl)phenyl]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(3-propoxybutyl)phenyl]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H24O3/c1-3-14-23-15(2)8-9-16-6-4-5-7-19(16)17-10-12-18(13-11-17)20(21)22/h4-7,10-13,15H,3,8-9,14H2,1-2H3,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TXIXJMDAGCMHBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.17254462 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H24O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC(C)CCC1=CC=CC=C1C2=CC=C(C=C2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC(C)CCC1=CC=CC=C1C2=CC=C(C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.17254462 23 1 0 1 0 0 0 0 1 -1