70684849 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 16 17 17 17 5 7 6 15 15 5 6 9 8 10 12 18 19 11 20 14 21 11 22 23 13 24 16 17 15 25 26 27 28 29 30 31 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 4.5981 6.358 8.1282 5.4641 4.5981 5.4641 3.732 3.732 6.358 4.5981 3.732 3.732 2.866 7.2641 7.2641 2.866 2 3.1215 3.52 3.1951 6.3509 4.5981 3.1951 4.269 7.7998 3.486 2.866 2.246 1.69 1.4631 2.31 0.0173 -3.0173 -3.0068 -1.4827 -0.9827 -2.4827 0.5173 -1.4827 -0.948 -2.9827 -2.4827 1.5173 2.0173 -1.4619 -2.5035 3.0173 1.5173 0.625 -0.0653 -1.1727 -0.328 -3.6027 -2.7927 1.8273 -1.1498 3.0173 3.6373 3.0173 2.0543 1.2073 0.9804 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 4 5 6 8 9 10 14 6 15 5 6 9 8 10 11 14 11 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 339 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 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-methylbut-2-enoxy)chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-methylbut-2-enoxy)-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-methylbut-2-enoxy)chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-methylbut-2-enoxy)chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-methylbut-2-enoxy)chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-methylbut-2-enoxy)coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14O3/c1-10(2)8-9-16-12-4-3-5-13-11(12)6-7-14(15)17-13/h3-8H,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IEHIAQSTRQUJGH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOC1=CC=CC2=C1C=CC(=O)O2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOC1=CC=CC2=C1C=CC(=O)O2)C 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 2021.05.07 230.094294304 17 0 0 0 0 0 0 0 1 -1