71382552 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 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 16 16 17 17 17 18 18 19 5 11 10 15 39 15 12 13 15 7 8 20 21 10 22 23 17 24 25 10 14 16 14 18 26 27 28 29 30 31 32 19 33 34 35 36 19 37 38 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 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 5.4641 2.866 7.1962 8.0622 6.3301 2.866 3.732 2.866 4.5981 3.732 5.4641 5.8301 6.8301 4.5981 7.1962 5.4641 2 6.3301 6.3301 2.654 2.2554 3.9441 4.3426 3.0781 3.4766 6.3671 5.5201 5.2932 6.2932 7.1401 7.3671 4.0611 5.4641 1.69 1.4631 2.31 6.8671 6.8671 7.7331 1.845 -0.655 3.845 2.345 2.345 -2.655 -2.155 -3.655 -0.655 -1.155 0.845 3.211 1.479 0.345 2.845 -1.155 -4.155 0.345 -0.655 -2.0724 -2.7627 -2.7376 -2.0473 -4.2376 -3.5473 3.521 3.748 2.901 1.169 0.942 1.789 0.655 -1.775 -3.6181 -4.465 -4.6919 0.655 -0.965 4.155 8 8 8 8 8 8 9 9 11 11 16 18 14 16 14 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 322 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C44809800320E800006008802A0D208020208002420000888014608C80D263284351E827920A4C0110BA9878AC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-(3-pentanoylphenoxy)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-[3-(1-oxopentyl)phenoxy]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-(3-pentanoylphenoxy)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-(3-pentanoylphenoxy)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-(3-pentanoylphenoxy)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-(3-valerylphenoxy)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20O4/c1-4-5-9-13(16)11-7-6-8-12(10-11)19-15(2,3)14(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QMGLDGWIAFDIGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.13615911 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(=O)C1=CC(=CC=C1)OC(C)(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(=O)C1=CC(=CC=C1)OC(C)(C)C(=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 2021.05.07 264.13615911 19 0 0 0 0 0 0 0 1 -1