70627081 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 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 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 5 7 7 5 8 9 16 6 7 10 17 18 19 11 12 20 21 22 23 24 25 26 27 28 13 29 14 30 15 31 15 32 33 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 4 6 7 10 17 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 3.732 4.5981 4.5981 2.866 4.5981 2.866 3.732 5.4641 3.732 2 3.732 2 3.732 2 2.866 4.5981 2.866 4.8101 5.2087 5.7741 6.001 5.1541 4.042 3.1951 3.422 2.31 1.4631 1.69 4.269 1.4631 4.269 1.4631 2.866 1.25 -0.25 2.75 -0.25 1.75 -1.25 0.25 3.25 3.25 0.25 -1.75 -1.75 -2.75 -2.75 -3.25 3.37 0.37 1.1674 1.8577 2.7131 3.56 3.7869 3.7869 3.56 2.7131 0.7869 0.56 -0.2869 -1.44 -1.44 -3.06 -3.06 -3.87 6 8 8 8 8 8 8 4 6 6 11 12 13 14 10 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 193 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000D00A09802320880000400880220D2080002000020000008880100008808203280151082200024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isobutyl (2S)-2-phenylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-phenylpropanoic acid 2-methylpropyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl (2<I>S</I>)-2-phenylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl (2S)-2-phenylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl (2S)-2-phenylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-phenylpropionic acid isobutyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18O2/c1-10(2)9-15-13(14)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SLHZHWKPMPEPSA-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.130679813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)COC(=O)C(C)C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C1=CC=CC=C1)C(=O)OCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.130679813 15 1 1 0 0 0 0 0 1 -1