70484899 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 61 25 4 5 26 27 6 28 29 7 30 31 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 44 45 18 46 47 48 49 16 17 50 51 24 25 52 20 21 19 53 22 23 22 54 23 55 56 57 58 59 60 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 16 15 24 25 52 3 1 13 11 46 18 19 53 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 2 3.732 8.9282 9.7942 8.0622 10.6603 7.1962 11.5263 6.3301 12.3923 5.4641 13.2583 4.5981 14.1244 3.732 2.866 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 2 2.866 8.5297 9.3267 10.1928 9.3957 8.4607 7.6636 10.2617 11.0588 6.7976 7.5947 11.9248 11.1278 6.7287 5.9316 11.9938 12.7908 5.0656 5.8626 13.6569 12.8598 4.5981 13.8144 14.6613 14.4344 3.9441 4.3426 2.866 3.1951 5.135 2.3291 5.135 2.3291 2.31 1.4631 1.69 2 -3.25 -3.25 2.75 3.25 3.25 2.75 2.75 3.25 3.25 2.75 2.75 3.25 3.25 2.75 -1.25 -1.75 -0.25 2.75 1.75 0.25 0.25 1.25 1.25 -1.25 -2.75 2.275 2.275 3.725 3.725 3.725 3.725 2.275 2.275 2.275 2.275 3.725 3.725 3.725 3.725 2.275 2.275 2.275 2.275 3.725 3.725 3.87 2.2131 2.44 3.2869 -1.8326 -1.1423 -1.13 3.06 -0.06 -0.06 1.56 1.56 -0.7131 -0.94 -1.7869 -3.87 3 8 8 8 8 8 8 16 17 17 19 19 20 21 24 20 21 22 23 22 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 353 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-[(<I>Z</I>)-tridec-1-enyl]phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-15-17-22(18-16-21)19-20(2)23(24)25/h13-18,20H,3-12,19H2,1-2H3,(H,24,25)/b14-13- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UQVUDAVWYBGYFW-YPKPFQOOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.271530387 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H36O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC=CC1=CC=C(C=C1)CC(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC/C=C\C1=CC=C(C=C1)CC(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 2021.05.07 344.271530387 25 1 0 1 1 1 0 0 1 -1