70167931 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 8 8 6 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 2 2 3 3 3 4 4 5 5 6 6 6 8 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 7 29 8 30 4 5 8 7 11 10 12 7 9 13 9 19 15 20 21 14 22 14 23 16 24 25 26 17 27 18 28 31 32 33 34 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 32 33 34 5.4641 5.4641 6.3301 6.3301 7.2241 4.5981 5.4641 5.4641 4.5981 7.2125 7.2241 8.1301 3.732 8.1301 8.0727 2.866 8.0611 2 4.0611 6.6032 6.9937 7.2169 8.6659 4.1306 3.3335 8.6659 8.6132 2.866 4.9272 4.9272 7.5206 8.5944 2 1.4631 2.6172 -1.3828 0.1173 1.1172 -0.4174 1.1172 1.6172 -0.3827 0.1173 -1.4173 1.6519 0.0964 1.6172 1.1381 -1.9273 1.1172 -2.9272 1.6172 -0.1927 -1.3026 -1.9975 2.2719 -0.2156 2.0922 2.0922 1.4501 -1.6236 0.4973 2.9272 -1.6928 -3.231 -3.2434 2.2372 1.3072 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 6 6 8 11 12 4 5 8 7 11 12 7 9 9 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000306000000000000000C15000001A00000800000C048098003006C000020080022042000002000020200008880006088808262282111280700024C011089807C0C0F00EC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-diallylnaphthalene-1,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-bis(prop-2-enyl)naphthalene-1,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-bis(prop-2-enyl)naphthalene-1,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-bis(prop-2-enyl)naphthalene-1,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-bis(prop-2-enyl)naphthalene-1,4-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-diallylnaphthalene-1,4-diol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16O2/c1-3-6-11-8-5-9-13-15(11)14(17)10-12(7-4-2)16(13)18/h3-5,8-10,17-18H,1-2,6-7H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DKRZBKHQLRRCBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.115029749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C2C(=CC=C1)C(=C(C=C2O)CC=C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C2C(=CC=C1)C(=C(C=C2O)CC=C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.115029749 18 0 0 0 0 0 0 0 1 -1