59304033 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 12 14 14 14 15 15 15 13 35 13 4 5 8 16 9 17 18 12 13 19 7 9 11 10 20 21 11 22 23 14 15 24 25 26 27 28 29 30 31 32 33 34 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 8 16 3 1 5 3 13 12 19 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 4.5981 5.4641 3.732 2.866 3.732 3.732 3.732 4.5981 2.866 2.866 4.5981 2.866 4.5981 2.866 2 4.269 2.654 2.2554 3.732 3.9441 4.3426 5.135 2.3291 2.866 5.135 3.176 2.3291 2.556 2.246 2.866 3.486 2.31 1.4631 1.69 5.135 3.345 1.845 0.845 0.345 1.845 -1.155 -2.155 0.345 -0.655 -2.655 -0.655 2.345 2.345 -3.655 -2.155 1.155 0.9276 0.2373 2.465 -2.7376 -2.0473 0.655 -0.965 -2.035 -0.965 2.8819 2.655 1.8081 -3.655 -4.275 -3.655 -1.6181 -1.845 -2.6919 3.655 3 6 3 5 4 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 287 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000200000000000000000000000001A00000800000D00808000020800000200880220D208000000002000000808010000080800120001000040000480000880028800000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-isobutylcyclohexa-2,4-dien-1-yl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[4-(2-methylpropyl)-1-cyclohexa-2,4-dienyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-isobutylcyclohexa-2,4-dien-1-yl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H20O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-6,9-10,12H,7-8H2,1-3H3,(H,14,15)/t10-,12?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CQOKWTLHXHRQAV-NUHJPDEHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.146329876 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H20O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CCC(C=C1)C(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C1CC=C(C=C1)CC(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.146329876 15 2 1 1 0 0 0 0 1 -1