71477770 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 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 14 14 15 15 5 8 10 16 16 5 6 7 17 18 19 20 21 22 23 24 25 11 12 10 13 14 11 26 13 27 28 15 29 16 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 4.5981 8.0901 9.8602 2.866 3.732 2 2.866 5.4641 7.1962 7.1962 6.3301 5.4641 6.3301 8.0901 8.9962 8.9962 2.866 4.1306 3.3335 2.31 1.4631 1.69 2.246 2.866 3.486 6.3301 4.9272 6.3301 8.0829 9.5319 -0.5173 -0.552 -0.5415 -0.5173 -0.0173 -0.0173 -1.5173 -0.0173 0.9827 -0.0173 -0.5173 0.9827 1.4827 1.5173 1.0035 -0.0381 0.1027 0.4576 0.4576 0.5196 0.2927 -0.5543 -1.5173 -2.1373 -1.5173 -1.1373 1.2927 2.1027 2.1373 1.3156 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 9 9 10 12 14 15 10 16 11 12 10 13 14 11 13 15 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 283 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000000000D04A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-isobutoxychromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-methylpropoxy)-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-methylpropoxy)chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-methylpropoxy)chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-methylpropoxy)chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-isobutoxycoumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O3/c1-9(2)8-15-11-5-3-10-4-6-13(14)16-12(10)7-11/h3-7,9H,8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SVZKMWDPQJOTSN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC1=CC2=C(C=C1)C=CC(=O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC1=CC2=C(C=C1)C=CC(=O)O2 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 2021.05.07 218.094294304 16 0 0 0 0 0 0 0 1 -1