110260 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 13 69 14 70 15 71 16 72 29 78 29 31 79 31 13 14 15 16 11 12 32 33 17 34 35 18 36 37 38 39 40 41 42 43 44 45 19 46 47 20 48 49 23 50 51 27 52 53 22 24 54 55 25 56 57 29 60 61 26 58 59 28 62 63 30 64 65 66 67 68 31 73 74 75 76 77 1 1 1 1 1 1 1 1 1 1 2 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 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 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 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 4.8671 6.5991 3.135 4.8671 0.5369 1.403 1.403 2.269 4.8671 5.7331 4.8671 6.5991 5.3671 5.7331 4.001 4.3671 4.001 7.4651 3.135 8.3312 5.7331 4.8671 2.269 6.5991 4.001 7.4651 9.1972 3.135 1.403 8.3312 2.269 6.1316 5.3346 4.4685 5.2656 6.2006 6.9976 5.842 5.842 6.1316 5.3346 3.6025 4.3996 3.8921 3.8921 4.3996 3.6025 7.8637 7.0666 2.7365 3.5335 7.9326 8.7297 5.3346 6.1316 5.2656 4.4685 6.9976 6.2006 2.6675 1.8705 3.6025 4.3996 7.0666 7.8637 9.5072 9.7341 8.8872 5.1771 7.136 2.5981 4.5571 3.5335 2.7365 8.6412 8.8681 8.0212 0 0.866 0.5369 2.269 2.269 4.001 8.038 6.538 12.0749 10.5749 2.269 8.038 7.538 7.538 1.403 2.769 1.769 3.135 8.038 8.038 7.538 7.538 11.5749 12.0749 8.038 12.0749 11.5749 11.5749 8.038 12.0749 7.538 12.0749 11.5749 8.5129 8.5129 7.063 7.063 7.063 7.063 1.0044 1.8015 3.2439 3.2439 1.294 1.294 3.5335 2.7365 8.5129 8.5129 8.5129 8.5129 7.063 7.063 7.063 7.063 11.1 11.1 12.5499 12.5499 12.5499 12.5499 8.5129 8.5129 11.1 11.1 11.1 11.1 7.501 8.348 8.5749 0 2.579 1.959 4.538 12.5499 12.5499 11.538 12.3849 12.6118 7.728 11.7649 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 252 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00000000000000000000000000000000000000000000000000000000000000001A00000800000E00A0800202080000020008000090080000000000000000000100000000101200000000400005000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 capric acid;caprylic acid;2,2-dimethylolpropane-1,3-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H20O2.C8H16O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;6-1-5(2-7,3-8)4-9/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-9H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GFFYVKLAGBXHIN-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.33491849 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H48O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)(CO)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)(CO)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 156 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.33491849 31 0 0 0 0 0 0 0 3 -1