21494912 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 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 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 7 9 16 34 16 5 12 16 17 10 11 7 8 18 19 20 21 15 22 23 13 14 13 24 14 25 26 27 28 29 30 31 32 33 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 4 5 12 16 17 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 3.732 4.5981 5.4641 3.732 3.732 2.866 2.866 2 3.732 4.5981 2.866 2.866 4.5981 2.866 2 4.5981 3.732 3.0781 3.4766 2.654 2.2554 1.788 1.3894 5.135 2.3291 3.176 2.3291 2.556 5.135 2.3291 1.38 2 2.62 5.135 -1.405 4.095 2.595 2.595 1.595 -2.905 -1.905 -3.405 -0.405 1.095 1.095 3.095 0.095 0.095 -4.405 3.095 3.215 -3.4876 -2.7973 -1.3224 -2.0127 -2.8224 -3.5127 1.405 1.405 3.6319 3.405 2.5581 -0.215 -0.215 -4.405 -5.025 -4.405 4.405 3 8 8 8 8 8 8 4 5 5 9 9 10 11 12 10 11 13 14 13 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 207 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D04A09802320E80000600880220D208000208002020000888010608880C263284351A827820A4C01108A80788C8F08EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-butoxyphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-butoxyphenyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-butoxyphenyl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-butoxyphenyl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-butoxyphenyl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-butoxyphenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10(2)13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JDOISYLQFNWIBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=CC=C(C=C1)C(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=CC=C(C=C1)C(C)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 2021.05.07 222.125594432 16 1 0 1 0 0 0 0 1 -1