69136458 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 8 13 16 17 33 17 6 7 18 19 8 20 21 10 22 23 9 11 12 24 25 26 13 27 14 28 15 15 29 30 17 31 32 2 1 1 1 1 2 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 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 4.5981 3.732 2.866 2 6.3301 6.3301 7.1962 5.4641 5.4641 7.1962 4.5981 6.3301 4.5981 6.3301 5.4641 3.732 2.866 6.1181 5.7196 6.5422 6.9407 7.4082 7.8067 7.8162 7.1962 6.5762 4.0611 6.8671 6.8671 5.4641 3.9441 4.3426 2.3291 1.905 -1.595 -4.095 -2.595 2.905 1.905 3.405 1.405 0.405 4.405 -0.095 -0.095 -1.095 -1.095 -1.595 -2.595 -3.095 3.4876 2.7973 1.3224 2.0127 2.8224 3.5127 4.405 5.025 4.405 0.215 0.215 -1.405 -2.215 -3.1776 -2.4873 -4.405 8 8 8 8 8 8 9 9 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 262 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D263284351E823920A4C0110BA9878AC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-pentanoylphenoxy)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(1-oxopentyl)phenoxy]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-pentanoylphenoxy)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-pentanoylphenoxy)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-pentanoylphenoxy)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-valerylphenoxy)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O4/c1-2-3-7-12(14)10-5-4-6-11(8-10)17-9-13(15)16/h4-6,8H,2-3,7,9H2,1H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DWCNICFACUMHGR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(=O)C1=CC(=CC=C1)OCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(=O)C1=CC(=CC=C1)OCC(=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 2021.05.07 236.10485899 17 0 0 0 0 0 0 0 1 -1