70597636 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 12 37 19 45 19 5 6 8 7 9 10 20 11 21 22 23 24 25 26 27 11 28 29 13 14 30 31 32 33 34 35 36 16 17 19 18 38 39 40 41 42 43 44 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 15 17 19 16 18 38 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 2.269 8.807 7.9409 6.6419 7.5079 6.6419 8.374 5.7759 7.5079 7.5079 8.374 1.403 0.5369 1.403 7.0749 6.2089 7.0749 5.3429 7.9409 6.105 8.9109 6.0859 5.2389 5.4659 8.1279 7.5079 6.8879 7.5079 8.9109 1.403 0.8469 0 0.2269 0.783 1.403 2.023 2.8059 6.2089 6.4549 7.0749 7.6949 5.0329 4.8059 5.6529 9.3439 5.4715 1.62 3.12 7.24 7.74 6.24 7.24 7.74 8.74 5.74 6.24 4.9715 5.4715 3.9715 1.62 2.12 0.62 1.62 2.12 5.93 7.55 8.2769 8.05 7.2031 8.74 9.36 8.74 5.12 5.93 5.5915 6.0085 5.7815 4.9346 3.9715 3.3515 3.9715 5.1615 2.74 0.62 0 0.62 2.1569 1.31 1.0831 1.93 8 8 8 8 8 8 1 4 4 5 6 7 10 15 5 6 7 10 11 11 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320880000200880220D208000200002000000888010000C80834228011108070002080000899870080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbut-2-enoic acid;o-xylene;propan-2-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-butenoic acid;2-propanol;1,2-xylene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbut-2-enoic acid;propan-2-ol;1,2-xylene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbut-2-enoic acid;propan-2-ol;1,2-xylene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dimethylbenzene;2-methylbut-2-enoic acid;propan-2-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbut-2-enoic acid;o-xylene;propan-2-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H10.C5H8O2.C3H8O/c1-7-5-3-4-6-8(7)2;1-3-4(2)5(6)7;1-3(2)4/h3-6H,1-2H3;3H,1-2H3,(H,6,7);3-4H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MISIDCZHPJOLSU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.18819469 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H26O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C(=O)O.CC1=CC=CC=C1C.CC(C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C(=O)O.CC1=CC=CC=C1C.CC(C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.18819469 19 0 0 0 1 0 1 0 3 -1