69866668 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 15 16 16 16 7 9 13 31 14 32 14 6 7 17 18 8 19 20 21 22 14 23 24 11 12 13 15 16 13 25 15 26 27 28 29 30 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 5.4641 3.732 8.0622 6.3301 6.3301 6.3301 5.4641 7.1962 4.5981 2.866 4.5981 3.732 3.732 7.1962 2.866 2 6.9407 6.5422 5.7196 6.1181 4.8535 5.252 7.8067 7.4082 5.135 3.732 2.3291 2.31 1.4631 1.69 4.269 8.0622 0.905 3.905 -3.595 -3.595 -0.595 -1.595 -0.095 -2.095 1.405 2.405 2.405 0.905 2.905 -3.095 1.405 2.905 -0.7027 -0.0124 -1.4873 -2.1776 0.0127 -0.6776 -2.2027 -1.5124 2.715 0.285 1.095 3.4419 3.215 2.3681 4.215 -4.215 8 8 8 8 8 8 9 9 10 10 11 12 11 12 13 15 13 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002020000888010608880C273286311A827820A5C01508B80788E42C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-hydroxy-4-methyl-phenoxy)pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-hydroxy-4-methylphenoxy)pentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-hydroxy-4-methylphenoxy)pentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-hydroxy-4-methylphenoxy)pentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(4-methyl-3-oxidanyl-phenoxy)pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-hydroxy-4-methyl-phenoxy)valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O4/c1-9-5-6-10(8-11(9)13)16-7-3-2-4-12(14)15/h5-6,8,13H,2-4,7H2,1H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZAIPMXIYDBSKKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)OCCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)OCCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.10485899 16 0 0 0 0 0 0 0 1 -1