71477771 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 5 9 11 17 17 5 6 7 8 18 19 20 21 22 23 24 25 26 27 28 10 12 11 29 13 14 30 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 2 1 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 2.866 3.732 2 2.366 3.366 5.4641 6.3301 7.1962 5.4641 7.1962 6.3301 8.0901 8.9962 8.9962 4.1306 3.3335 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 6.3301 4.9272 6.3301 8.0829 9.5319 -0.5843 -0.619 -0.6085 -0.5843 -0.0843 -1.0843 0.2817 -1.4503 -0.0843 -0.5843 -0.0843 0.9157 0.9157 1.4157 1.4503 0.9365 -0.1051 0.3906 0.3906 -0.5474 -1.3943 -1.6212 0.5917 0.8186 -0.0283 -1.7603 -1.9873 -1.1403 -1.2043 1.2257 2.0357 2.0703 1.2486 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 11 12 13 13 15 16 11 17 10 12 11 13 14 14 15 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 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 00000371E0703000000000000000000000000000000000000000304000000000000000810000001A00000000000E04A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2,2-dimethylpropoxy)chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2,2-dimethylpropoxy)-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2,2-dimethylpropoxy)chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2,2-dimethylpropoxy)chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2,2-dimethylpropoxy)chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-neopentyloxycoumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16O3/c1-14(2,3)9-16-11-6-4-10-5-7-13(15)17-12(10)8-11/h4-8H,9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RQMLUJJGVYFTQK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 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 CC(C)(C)COC1=CC2=C(C=C1)C=CC(=O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(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 2021.05.07 232.109944368 17 0 0 0 0 0 0 0 1 -1