69942505 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 6 12 15 33 4 5 18 19 6 7 8 20 21 9 10 22 23 24 25 11 26 11 27 28 13 14 15 29 16 30 17 17 31 32 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 5.4641 8.9282 3.732 4.5981 2.866 5.4641 4.5981 2 6.3301 5.4641 6.3301 6.3301 7.1962 6.3301 8.0622 7.1962 8.0622 4.1306 3.3335 2.4675 3.2646 4.0611 2.31 1.4631 1.69 6.8671 5.4641 6.8671 7.1962 5.7932 7.1962 8.5991 9.4651 0.5 0.5 -0.5 -1 -1 -0.5 -2 -0.5 -1 -2.5 -2 1 0.5 2 1 2.5 2 -0.0251 -0.0251 -1.475 -1.475 -2.31 0.0369 -0.19 -1.0369 -0.69 -3.12 -2.31 -0.12 2.31 3.12 2.31 0.81 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 9 10 12 12 13 14 15 16 6 7 9 10 11 11 13 14 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 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 00000371E0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003206800006008002204200000208002020000888000608880C272286311A827820A5C01508B80780E0AC0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propylphenoxy)phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propylphenoxy)phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propylphenoxy)phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propylphenoxy)phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propylphenoxy)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propylphenoxy)phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H16O2/c1-2-6-12-7-3-4-10-15(12)17-14-9-5-8-13(16)11-14/h3-5,7-11,16H,2,6H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JMOMIHFWDAUOCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.115029749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H16O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1OC2=CC=CC(=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1OC2=CC=CC(=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 29.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.115029749 17 0 0 0 0 0 0 0 1 -1