70827800 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 4 7 9 34 10 9 12 17 6 8 11 10 18 19 8 13 20 21 22 14 15 23 24 25 26 15 29 16 27 28 30 31 32 33 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 9 12 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 32 33 34 4.5981 6.3301 3.732 5.4641 3.732 2.866 4.5981 3.732 5.4641 2.866 4.5981 6.3301 5.4641 2 5.4641 2 5.4641 2.654 2.2554 3.1951 5.252 4.8535 4.5981 6.0201 6.8671 6.6401 1.788 1.3894 6.001 6.001 1.38 2 2.62 6.3301 1.44 3.44 -3.06 1.94 -1.06 -1.56 0.44 -0.06 2.94 -2.56 -1.56 1.44 -0.06 -3.06 -1.06 -4.06 1.32 -0.9774 -1.6677 0.25 3.5226 2.8323 -2.18 0.9031 1.13 1.9769 -2.4774 -3.1677 0.25 -1.37 -4.06 -4.68 -4.06 4.06 3 8 8 8 8 8 8 4 5 5 7 7 11 13 12 8 11 8 13 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 215 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A098023206800006008802A05200000208002020000888010608880D363284351A827820A4C0110BA80788CCB0CE00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-(2-hydroxy-1-methyl-ethoxy)phenyl]butan-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-(1-hydroxypropan-2-yloxy)phenyl]-2-butanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-(1-hydroxypropan-2-yloxy)phenyl]butan-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-(1-hydroxypropan-2-yloxy)phenyl]butan-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-(1-oxidanylpropan-2-yloxy)phenyl]butan-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-(2-hydroxy-1-methyl-ethoxy)phenyl]butan-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O3/c1-3-12(15)7-11-5-4-6-13(8-11)16-10(2)9-14/h4-6,8,10,14H,3,7,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DLFNJVNXUFXGGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)CC1=CC(=CC=C1)OC(C)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)CC1=CC(=CC=C1)OC(C)CO 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 2021.05.07 222.125594432 16 1 0 1 0 0 0 0 1 -1