70505421 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 8 8 8 8 8 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 20 20 21 21 21 22 22 23 23 23 24 24 24 26 26 26 28 28 22 27 25 58 25 26 59 28 60 27 29 61 29 10 12 13 30 11 31 32 16 17 33 34 35 36 37 38 15 18 19 21 25 39 18 40 19 41 42 43 22 23 24 44 47 48 49 45 46 50 51 52 53 54 55 27 28 56 29 57 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 14 21 25 39 3 1 26 4 27 28 56 3 1 28 5 26 29 57 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 3.135 5.1355 6.0016 4.8671 5.7331 4.001 7.4651 6.5991 3.4035 4.2695 4.2695 3.4035 2.5375 4.2695 4.2695 3.4035 5.1355 3.4035 5.1355 1.403 3.4035 2.269 0.5369 1.403 5.1355 4.8671 4.001 5.7331 6.5991 3.9404 4.4816 4.8801 2.7835 3.4035 4.0235 2.8475 2.0005 2.2274 3.7326 2.8665 5.6725 2.8665 5.6725 1.403 2.6675 1.8705 3.7135 2.8665 3.0935 0.8469 0 0.2269 0.783 1.403 2.023 5.404 5.1962 5.6725 4.3301 6.27 8.0021 1.62 13.05 11.55 0.62 3.12 3.12 2.12 0.62 7.05 7.55 8.55 6.05 7.55 10.55 11.55 9.05 9.05 10.05 10.05 1.62 12.05 2.12 2.12 0.62 12.05 1.62 2.12 2.12 1.62 6.74 6.9674 7.6577 6.05 5.43 6.05 8.0869 7.86 7.0131 11.24 8.74 8.74 10.36 10.36 2.24 2.595 2.595 12.5869 12.36 11.5131 2.6569 2.43 1.5831 0.62 0 0.62 1.31 2.43 13.36 0.31 3.43 1.81 8 8 8 8 3 8 8 3 3 11 11 14 14 15 16 17 26 28 16 17 18 19 21 18 19 4 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371F0783C00000000000000000000000000000000000000300000000000000000010000001A00000800000D14A09802320880000600880220D2080202000020000008880140008809303680151082600025E0010B8807CBC8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dihydroxy-4-isobutoxy-4-oxo-butanoic acid;2-(4-isobutylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dihydroxy-4-(2-methylpropoxy)-4-oxobutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dihydroxy-4-(2-methylpropoxy)-4-oxobutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dihydroxy-4-(2-methylpropoxy)-4-oxobutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-methylpropoxy)-2,3-bis(oxidanyl)-4-oxidanylidene-butanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dihydroxy-4-isobutoxy-4-keto-butyric acid;2-(4-isobutylphenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2.C8H14O6/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-4(2)3-14-8(13)6(10)5(9)7(11)12/h4-7,9-10H,8H2,1-3H3,(H,14,15);4-6,9-10H,3H2,1-2H3,(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZIBKIHMBELXSSC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.20971797 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H32O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)COC(=O)C(C(C(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)COC(=O)C(C(C(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.20971797 29 3 0 3 0 0 0 0 2 -1