70672880 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 21 21 8 12 9 15 15 20 41 20 7 8 9 22 10 23 24 25 26 27 28 11 29 30 31 32 33 13 14 16 34 17 35 19 18 36 18 37 20 21 38 39 40 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 6 7 8 9 22 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 5.4641 3.732 2 6.3301 4.5981 4.5981 5.4641 4.5981 3.732 5.4641 6.3301 5.4641 6.3301 4.5981 2.866 6.3301 4.5981 5.4641 2.866 5.4641 2 4.5981 6.0747 5.6762 4.386 3.9875 3.52 3.1215 4.8535 5.252 6.0201 6.8671 6.6401 6.8671 4.0611 6.8671 4.0611 3.403 1.4631 2 6.3301 -0.06 -3.06 -3.06 4.44 4.44 -1.56 -2.06 -0.56 -2.06 -3.06 -3.56 0.94 1.44 1.44 -3.56 2.44 2.44 2.94 -4.56 3.94 -5.06 -2.18 -2.1677 -1.4774 0.0226 -0.6677 -1.4774 -2.1677 -2.9523 -3.6426 -4.0969 -3.87 -3.0231 1.13 1.13 2.75 2.75 -4.87 -4.75 -5.68 5.06 3 8 8 8 8 8 8 6 12 12 13 14 16 17 7 13 14 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 345 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D04A09802320E80000600880220D208000208002420000888010608C80C263284351A827920A5C01108B98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(prop-2-enoyloxymethyl)pentoxy]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(1-oxoprop-2-enoxymethyl)pentoxy]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(prop-2-enoyloxymethyl)pentoxy]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(prop-2-enoyloxymethyl)pentoxy]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(prop-2-enoyloxymethyl)pentoxy]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(acryloyloxymethyl)pentoxy]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20O5/c1-3-5-12(11-21-15(17)4-2)10-20-14-8-6-13(7-9-14)16(18)19/h4,6-9,12H,2-3,5,10-11H2,1H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDQZSFHAQVQNLN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(COC1=CC=C(C=C1)C(=O)O)COC(=O)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(COC1=CC=C(C=C1)C(=O)O)COC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13107373 21 1 0 1 0 0 0 0 1 -1