71477920 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 4 9 12 17 17 5 6 7 8 18 19 20 21 22 23 24 25 26 27 28 10 11 12 29 14 30 13 14 15 31 16 32 17 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 31 32 33 4.5981 8.0901 9.8602 3.732 2.866 3.232 4.232 2 5.4641 6.3301 5.4641 7.1962 7.1962 6.3301 8.0901 8.9962 8.9962 3.2646 2.4675 2.6951 2.922 3.769 4.769 4.542 3.6951 1.69 1.4631 2.31 6.3301 4.9272 6.3301 8.0829 9.5319 -0.8343 -0.869 -0.8585 -0.3343 0.1657 -1.2003 0.5317 -0.3343 -0.3343 -0.8343 0.6657 -0.3343 0.6657 1.1657 1.2003 0.6865 -0.3551 0.6406 0.6406 -0.8903 -1.7373 -1.5103 0.2217 1.0686 0.8417 0.2026 -0.6443 -0.8713 -1.4543 0.9757 1.7857 1.8203 0.9986 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 11 12 13 13 15 16 12 17 10 11 12 14 13 14 15 16 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 319 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 00000371E0703000000000000000000000000000000000000000304000000000000000810000001A00000000000C44809800320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(1,1-dimethylpropoxy)chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-methylbutan-2-yloxy)-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-methylbutan-2-yloxy)chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-methylbutan-2-yloxy)chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-methylbutan-2-yloxy)chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-tert-amyloxycoumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16O3/c1-4-14(2,3)17-11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,4H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RDXJBCMAGBCXAL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(C)OC1=CC2=C(C=C1)C=CC(=O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(C)OC1=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 2021.05.07 232.109944368 17 0 0 0 0 0 0 0 1 -1