25189492 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 43 8 8 8 8 8 6 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 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 20 20 21 21 14 40 15 41 22 42 23 43 23 9 12 13 10 18 24 25 11 16 17 11 28 23 26 27 29 15 30 14 31 19 19 20 32 21 33 34 35 36 37 22 38 22 39 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 9 6 28 11 29 8 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 43 3.4641 0 2.5981 6.538 7.404 1.732 9.136 2.5981 1.732 8.27 2.5981 0.866 2.5981 2.5981 0.866 3.4641 1.732 10.0021 1.732 3.4641 1.732 2.5981 7.404 8.7375 9.5346 8.6686 7.8715 1.1951 3.135 0.3291 3.135 4.001 1.1951 10.3121 10.539 9.6921 1.732 4.001 1.1951 3.4641 0 3.135 6.001 0.62 0.62 8.12 4.6965 3.1965 2.62 4.1965 5.12 3.62 4.6965 4.12 2.12 2.12 1.12 1.12 5.62 5.62 4.6965 0.62 6.62 6.62 7.12 4.1965 3.7216 3.7216 5.1715 5.1715 3.93 3.81 2.43 2.43 5.31 5.31 4.1596 5.0065 5.2335 0 6.93 6.93 0 0 8.43 4.3865 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 12 13 14 15 16 17 20 21 12 13 16 17 15 14 19 19 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000200880220D2080002000020200008880106088808273282111280700025C01508980780E0140E20000108000000004000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyric acid;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butanoic acid;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyric acid;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12O3.C4H8O2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-2-3-4(5)6/h1-9,15-17H;2-3H2,1H3,(H,5,6)/b2-1+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LYEMTKGKRQABOL-TYYBGVCCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)O.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.13107373 23 0 0 0 1 1 0 0 2 -1