71187679 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 8 8 8 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 4 4 4 5 5 5 6 6 7 7 7 8 10 10 10 11 11 11 12 12 13 13 14 15 15 15 4 6 7 31 9 10 11 16 8 9 12 8 13 9 15 17 18 19 20 21 22 23 24 14 25 14 26 27 28 29 30 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 7 2 9 15 17 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 2.866 5.4641 3.732 2.866 4.5981 3.732 5.4641 3.732 4.5981 2 3.732 5.4641 4.5981 5.4641 6.3301 3.403 6.001 3.1951 1.69 1.4631 2.31 3.422 4.269 4.042 6.001 4.5981 6.001 6.0201 6.8671 6.6401 6.001 -1.655 2.845 1.845 -2.655 0.345 -1.155 1.845 -0.155 1.345 -3.155 -3.155 -0.155 -1.655 -1.155 1.345 -2.345 2.155 0.155 -2.6181 -3.465 -3.6919 -3.6919 -3.465 -2.6181 0.155 -2.275 -1.465 0.8081 1.035 1.8819 3.155 8 8 8 8 3 8 8 5 5 6 6 7 12 13 8 12 8 13 2 14 14 0 Compound Canonicalized 5 2019.01.04 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 3 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A098023206800006008802A05200020208002420000888014608C80C363284351A827920A4C01108A9878AE8BC8E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1-(3-isopropoxyphenyl)propan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1-(3-propan-2-yloxyphenyl)-1-propanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1-(3-propan-2-yloxyphenyl)propan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1-(3-propan-2-yloxyphenyl)propan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxidanyl-1-(3-propan-2-yloxyphenyl)propan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1-(3-isopropoxyphenyl)propan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O3/c1-8(2)15-11-6-4-5-10(7-11)12(14)9(3)13/h4-9,13H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YPJLSTVBSRSDHU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)OC1=CC=CC(=C1)C(=O)C(C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)OC1=CC=CC(=C1)C(=O)C(C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.109944368 15 1 0 1 0 0 0 0 1 -1