140584 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 38 39 8 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 39 3 4 6 14 5 15 16 7 17 18 8 19 20 10 21 22 9 23 24 11 25 12 26 27 30 31 32 13 28 29 33 34 35 36 37 38 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 1 1 1 1 1 1 1 1 1 1 2 3 4 6 14 3 1 8 1 5 11 25 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 37 38 39 8.9282 5.4641 6.3301 4.5981 7.1962 5.4641 3.732 8.0622 2.866 4.5981 8.0622 2 8.9282 5.4641 6.7287 5.9316 4.9966 4.1996 6.7976 7.5947 5.6762 6.0747 3.3335 4.1306 8.0622 3.2646 2.4675 7.8501 7.4516 4.2881 4.0611 4.9081 1.69 1.4631 2.31 9.2382 9.4651 8.6182 9.4651 -0.25 -0.25 0.25 0.25 -0.25 -1.25 -0.25 0.25 0.25 -1.75 1.25 -0.25 1.75 0.37 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -1.8326 -1.1423 -0.7249 -0.7249 -0.37 0.7249 0.7249 1.8326 1.1423 -1.2131 -2.06 -2.2869 0.2869 -0.56 -0.7869 1.2131 2.06 2.2869 0.06 3 3 2 8 3 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 101 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A0800202000000020000000000000000000000000000000000000000100200000000400004000000000180C0E00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6-ethyldecan-3-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-ethyl-3-decanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6-ethyldecan-3-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-ethyldecan-3-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6-ethyldecan-3-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H26O/c1-4-7-8-11(5-2)9-10-12(13)6-3/h11-13H,4-10H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZFVYZHDDIOBINE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 186.198365 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H26O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 186.33424 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(CC)CCC(CC)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(CC)CCC(CC)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 186.198365 13 2 0 2 0 0 0 0 1 1