70658315 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 39 17 4 5 18 19 6 20 21 8 22 23 7 11 9 13 10 24 25 12 26 27 17 28 29 14 32 16 30 31 15 33 15 34 35 36 37 38 1 1 2 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 2 1 1 1 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 8.0622 8.9282 6.3301 5.4641 6.3301 5.4641 4.5981 7.1962 3.732 7.1962 6.3301 2.866 4.5981 6.3301 5.4641 2 8.0622 6.5422 6.9407 5.252 4.8535 6.1181 5.7196 7.4082 7.8067 4.1306 3.3335 6.9841 6.5856 2.4675 3.2646 6.8671 4.0611 6.8671 5.4641 2.31 1.4631 1.69 8.5991 3.595 2.095 -0.405 -0.905 0.595 -1.905 -2.405 1.095 -1.905 2.095 -2.405 -2.405 -3.405 -3.405 -3.905 -1.905 2.595 -0.9876 -0.2973 -0.3224 -1.0127 1.1776 0.4873 0.5124 1.2027 -1.43 -1.43 2.6776 1.9873 -2.88 -2.88 -2.095 -3.715 -3.715 -4.525 -1.3681 -1.595 -2.4419 3.905 8 8 8 8 8 8 6 6 7 11 13 14 7 11 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 213 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-propylphenyl)hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-propylphenyl)hexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-propylphenyl)hexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-propylphenyl)hexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-propylphenyl)hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-propylphenyl)hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O2/c1-2-8-13-10-6-7-11-14(13)9-4-3-5-12-15(16)17/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGNLFHBVOJEAPG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1CCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1CCCCCC(=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 2021.05.07 234.161979940 17 0 0 0 0 0 0 0 1 -1