70990682 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 37 8 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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 18 19 12 35 17 36 18 37 5 6 10 7 11 8 20 21 9 22 23 14 24 25 15 16 12 26 13 27 13 28 29 30 31 18 32 17 33 19 19 34 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 37 5.4641 8.9282 7.1962 4.5981 5.4641 3.732 5.4641 2.866 6.3301 4.5981 6.3301 5.4641 6.3301 2 6.3301 7.1962 8.0622 7.1962 8.0622 4.1306 3.3335 5.252 4.8535 2.4675 3.2646 4.0611 6.8671 6.8671 2.31 1.4631 1.69 5.7932 7.1962 8.5991 6.001 9.4651 7.7331 -3.5 0.5 3.5 -1 -0.5 -0.5 0.5 -1 1 -2 -1 -2.5 -2 -0.5 2 0.5 1 2.5 2 -0.0251 -0.0251 1.0826 0.3923 -1.475 -1.475 -2.31 -0.69 -2.31 0.0369 -0.19 -1.0369 2.31 -0.12 2.31 -3.81 0.81 3.81 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 9 9 10 11 12 15 16 17 18 5 10 11 15 16 12 13 13 18 17 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 259 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 3 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 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C0480980032068000020080022042000002000020200008880006088808272282111280700025C01508980780E0F40EA0000108001000004000021000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-hydroxy-2-propyl-phenyl)methyl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-hydroxy-2-propylphenyl)methyl]benzene-1,3-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-hydroxy-2-propylphenyl)methyl]benzene-1,3-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-hydroxy-2-propylphenyl)methyl]benzene-1,3-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-oxidanyl-2-propyl-phenyl)methyl]benzene-1,3-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(4-hydroxy-2-propyl-benzyl)resorcinol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18O3/c1-2-3-12-9-14(17)5-4-13(12)6-11-7-15(18)10-16(19)8-11/h4-5,7-10,17-19H,2-3,6H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IIUBVWVHNBNKSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C=CC(=C1)O)CC2=CC(=CC(=C2)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C=CC(=C1)O)CC2=CC(=CC(=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.125594432 19 0 0 0 0 0 0 0 1 -1