70548667 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 20 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 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 2 2 -1 3 -1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 21 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 22 23 22 23 8 16 22 32 9 17 23 33 10 12 11 13 18 34 19 35 20 36 21 37 18 20 24 19 21 25 38 39 40 41 42 43 44 45 46 47 26 48 27 49 28 29 30 31 50 51 52 53 54 55 56 57 58 59 60 61 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 8 16 22 32 3 1 7 9 17 23 33 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 5.4641 5.4641 4.5981 7.1962 5.4641 6.3301 3.732 7.1962 3.732 8.0622 2.866 7.1962 4.5981 8.9282 3.732 5.4641 2.866 8.9282 2.866 8.0622 4.5981 6.3301 4.5981 9.7942 3.732 9.7942 2.866 10.6603 8.9282 2.866 2 6.8671 3.732 8.0622 2.3291 6.6592 5.135 5.7741 4.9272 5.1541 3.176 2.3291 2.556 9.4651 2.3291 8.0622 5.135 10.3312 4.269 10.9703 11.1972 10.3503 9.2382 8.3913 8.6182 2.246 2.866 3.486 2.31 1.4631 1.69 0.75 1.75 0.25 1.75 -1.25 3.25 -1.25 3.75 -2.25 3.25 -2.75 4.75 -2.75 4.75 -4.25 3.75 -0.75 3.75 -3.75 5.25 -3.75 2.25 -0.75 5.25 -5.25 6.25 -5.75 6.75 6.75 -6.75 -5.25 2.94 -0.63 2.63 -2.44 5.06 -2.44 4.2869 4.06 3.2131 -0.2131 -0.44 -1.2869 3.44 -4.06 5.87 -4.06 4.94 -5.56 6.2131 7.06 7.2869 7.2869 7.06 6.2131 -6.75 -7.37 -6.75 -4.7131 -4.94 -5.7869 3 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 8 8 9 9 10 11 12 13 14 14 15 15 16 17 10 12 11 13 18 19 20 21 18 20 19 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 238 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371E0783800000008000000000000000000000000000000306000000000000000014000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[4-(2-methylprop-1-enyl)phenyl]propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C13H16O2.Ca/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h2*4-8,10H,1-3H3,(H,14,15);/q;;+2/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KBCPQYBKDCVWPN-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.1770003 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H30CaO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.1770003 31 2 0 2 0 0 0 0 3 -1