16738612 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 42 8 8 8 8 8 6 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 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 11 11 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 10 12 10 14 16 22 42 7 8 9 23 10 24 25 14 26 27 13 16 12 15 28 29 30 31 17 32 33 18 19 34 35 36 37 20 38 21 39 22 40 22 41 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 6 7 8 9 23 1 1 9 6 16 13 32 17 2 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 42 3.732 5.4641 8.0622 6.3301 2.866 5.4641 4.5981 6.3301 5.4641 4.5981 2.866 3.732 4.5981 7.1962 2.866 6.3301 4.5981 3.732 2 3.732 2 2.866 5.4641 4.386 3.9875 5.9316 6.7287 2.654 2.2554 3.9441 4.3426 4.0611 7.1962 6.8671 5.2181 4.5981 3.9781 4.269 1.4631 4.269 1.4631 2.3291 0.655 0.655 2.155 5.155 -4.845 2.655 2.155 2.155 3.655 1.155 -0.845 -0.345 4.155 2.655 -1.845 4.155 5.155 -2.345 -2.345 -3.345 -3.345 -3.845 2.035 2.7376 2.0473 1.68 1.68 -0.2624 -0.9527 -0.9276 -0.2373 3.845 3.275 3.845 5.155 5.775 5.155 -2.035 -2.035 -3.655 -3.655 -5.155 6 8 8 8 8 8 8 6 15 15 18 19 20 21 7 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 394 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D04A09802320E80000600880228D288000200002020000888010608C808263282111282700024C01108998788C6A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxyphenyl)ethyl (Z,3R)-4-formyl-3-(2-oxoethyl)hex-4-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,3R)-4-formyl-3-(2-oxoethyl)-4-hexenoic acid 2-(4-hydroxyphenyl)ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxyphenyl)ethyl (<I>Z</I>,3<I>R</I>)-4-formyl-3-(2-oxoethyl)hex-4-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxyphenyl)ethyl (Z,3R)-4-formyl-3-(2-oxoethyl)hex-4-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-hydroxyphenyl)ethyl (Z,3R)-4-methanoyl-3-(2-oxidanylideneethyl)hex-4-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,3R)-4-formyl-3-(2-ketoethyl)hex-4-enoic acid 2-(4-hydroxyphenyl)ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2+/t15-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VPOVFCBNUOUZGG-FOGCTLQKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C(\C=O)/[C@H](CC=O)CC(=O)OCCC1=CC=C(C=C1)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.13107373 22 1 1 0 1 1 0 0 1 -1