7888 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 8 8 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 7 31 12 4 5 13 14 6 15 16 7 17 18 8 9 19 10 11 12 20 21 22 23 24 28 29 30 25 26 27 32 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 8 9 19 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 2.5369 9.4651 5.135 6.001 4.269 6.8671 3.403 7.7331 6.8671 2.903 3.903 8.5991 4.7365 5.5335 6.3996 5.6025 4.6675 3.8705 6.3301 8.1316 7.3346 6.2471 6.8671 7.4871 3.366 4.213 4.4399 3.4399 2.593 2.366 2 8.5991 -0.433 0.567 0.067 0.567 0.567 0.067 0.067 0.567 -0.933 0.933 -0.799 0.067 -0.408 -0.408 1.0419 1.0419 1.0419 1.0419 -0.243 1.0419 1.0419 -0.933 -1.553 -0.933 -1.109 -1.336 -0.489 1.243 1.47 0.623 -0.123 -0.553 3 6 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000800000D44A0800202000000020008000810800000000000000000000100000000001200000000400004000000000188C8F08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-3,7-dimethyl-octanal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-3,7-dimethyloctanal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-3,7-dimethyloctanal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethyl-7-oxidanyl-octanal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-3,7-dimethyl-caprylaldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WPFVBOQKRVRMJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.14633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H20O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.2646 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCCC(C)(C)O)CC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCCC(C)(C)O)CC=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.14633 12 1 0 1 0 0 0 0 1 2