71167851 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 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 13 13 13 15 15 15 16 16 16 9 15 14 16 14 5 6 17 18 8 9 13 19 20 8 10 11 21 12 14 22 23 12 24 25 26 27 28 29 30 31 32 33 34 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 2.866 7.1962 5.4641 4.5981 4.5981 5.4641 5.4641 5.4641 3.732 6.3301 4.5981 3.732 5.4641 6.3301 2 7.1962 4.386 3.9875 5.6762 6.0747 6.001 6.9407 6.5422 4.5981 3.1951 6.0841 5.4641 4.8441 1.69 1.4631 2.31 6.5762 7.1962 7.8162 1 -2.5 -2.5 2 1 2.5 -0.5 0.5 0.5 -1 -1 -0.5 3.5 -2 0.5 -3.5 2.5826 1.8923 1.9174 2.6077 0.81 -1.1077 -0.4174 -1.62 -0.81 3.5 4.12 3.5 1.0369 0.19 -0.0369 -3.5 -4.12 -3.5 8 8 8 8 8 8 5 5 7 7 9 11 8 9 8 11 12 12 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 0 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A80788C8F08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-methoxy-3-propyl-phenyl)acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxy-3-propylphenyl)acetic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-methoxy-3-propylphenyl)acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-methoxy-3-propylphenyl)acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-methoxy-3-propyl-phenyl)ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxy-3-propyl-phenyl)acetic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O3/c1-4-5-11-8-10(9-13(14)16-3)6-7-12(11)15-2/h6-8H,4-5,9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JFZQLMBDRXZIKW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 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 CCCC1=C(C=CC(=C1)CC(=O)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C=CC(=C1)CC(=O)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.125594432 16 0 0 0 0 0 0 0 1 -1