6433714 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 8 8 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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 6 25 11 4 5 12 13 6 14 15 7 16 17 9 18 8 19 20 21 22 23 10 24 11 26 27 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 6 1 4 9 18 3 1 9 6 24 10 11 26 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 4.5981 2 6.3301 5.4641 7.1962 4.5981 8.0622 8.9282 3.732 2.866 2.866 5.9316 6.7287 5.8626 5.0656 7.5947 6.7976 5.3342 7.6636 8.4607 9.2382 9.4651 8.6182 3.732 5.135 2.3291 3.403 -0.81 -1.31 0.19 0.69 0.69 0.19 0.19 0.69 0.69 0.19 -0.81 -0.2849 -0.2849 1.165 1.165 1.165 1.165 -0.235 -0.2849 -0.2849 0.1531 1 1.2269 1.31 -1.12 0.5 -1.12 3 6 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000800000814A0800202000000020088002852800000000020000008080000004800140200010000500004800008118380C0000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-hydroxynon-2-enal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-hydroxy-2-nonenal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-4-hydroxynon-2-enal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-hydroxynon-2-enal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-oxidanylnon-2-enal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-hydroxynon-2-enal InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVJFIQYAHPMBBX-ALCCZGGFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.115029749 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H16O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(/C=C\C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.115029749 11 1 0 1 1 1 0 0 1 1