71536671 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 35 36 8 8 8 6 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 17 17 5 9 12 18 18 5 6 19 20 8 21 7 22 23 10 24 25 26 27 28 11 13 29 30 31 12 32 14 15 33 15 16 34 17 35 18 36 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 5 1 4 8 21 3 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 35 36 6.3301 9.8222 11.5923 4.5981 5.4641 3.732 2.866 5.4641 7.1962 2 8.0622 8.9282 7.1962 8.9282 8.0622 9.8222 10.7282 10.7282 4.1996 4.9966 5.4641 4.1306 3.3335 2.4675 3.2646 6.0841 5.4641 4.8441 2.31 1.4631 1.69 8.0622 6.6592 8.0622 9.815 11.2639 -1 -1.0347 -1.0241 -1 -0.5 -0.5 -1 0.5 -0.5 -0.5 -1 -0.5 0.5 0.5 1 1.0347 0.5208 -0.5208 -1.475 -1.475 -1.12 -0.0251 -0.0251 -1.475 -1.475 0.5 1.12 0.5 0.0369 -0.19 -1.0369 -1.62 0.81 1.62 1.6546 0.8329 8 8 3 8 8 8 8 8 8 8 8 8 2 2 5 9 9 11 12 13 14 14 16 17 12 18 8 11 13 12 14 15 15 16 17 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 311 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000304000000000000000810000001A00000000000C14A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(1-methylpentoxy)chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hexan-2-yloxy-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hexan-2-yloxychromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hexan-2-yloxychromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hexan-2-yloxychromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(1-methylpentoxy)coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18O3/c1-3-4-5-11(2)17-13-8-6-12-7-9-15(16)18-14(12)10-13/h6-11H,3-5H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FFRXTZMTNPBHLY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C)OC1=CC2=C(C=C1)C=CC(=O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(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 2021.05.07 246.125594432 18 1 0 1 0 0 0 0 1 -1