59098234 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 15 18 19 19 19 10 17 11 30 16 18 17 18 7 8 12 9 20 21 10 11 14 22 23 13 15 17 24 16 25 26 27 28 16 29 19 31 32 33 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 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 33 7.2241 5.4641 3.732 8.9942 2.866 7.2241 7.2125 6.3301 8.0727 6.3301 5.4641 8.1301 5.4641 8.0611 4.5981 4.5981 8.1301 2.866 2 6.9937 6.6032 8.2915 8.682 8.6659 5.4641 8.6811 8.054 7.4412 4.0611 4.9272 1.69 1.4631 2.31 -2.2896 0.7451 -2.2549 -2.2791 -0.7549 -0.2203 0.7797 -0.7549 1.2896 -1.7549 -0.2549 -0.7341 -2.2549 2.2896 -0.7549 -1.7549 -1.7757 -1.7549 -2.2549 1.3598 0.665 0.7095 1.4044 -0.422 -2.8749 2.2968 2.9095 2.2824 -0.4449 1.0551 -1.718 -2.5649 -2.7919 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 11 12 13 15 10 17 8 12 10 11 13 15 17 16 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000088000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-oxo-4-propyl-chromen-7-yl) acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (5-hydroxy-2-oxo-4-propyl-1-benzopyran-7-yl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-oxo-4-propylchromen-7-yl) acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-oxo-4-propylchromen-7-yl) acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-oxidanyl-2-oxidanylidene-4-propyl-chromen-7-yl) ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (5-hydroxy-2-keto-4-propyl-chromen-7-yl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14O5/c1-3-4-9-5-13(17)19-12-7-10(18-8(2)15)6-11(16)14(9)12/h5-7,16H,3-4H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IVYUKSMVTPTTMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)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 2021.05.07 262.08412354 19 0 0 0 0 0 0 0 1 -1