445995 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 15 15 8 8 8 8 8 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 1 1 2 2 2 2 3 5 7 8 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 3 4 5 6 4 7 8 9 17 37 38 39 11 12 20 21 13 22 23 14 15 16 24 17 25 26 27 28 18 19 29 30 31 32 33 34 35 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 10 15 14 25 17 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 38 39 9.7942 11.5263 8.9282 10.6603 9.2942 10.2942 12.3923 12.0263 11.0263 5.4641 4.5981 6.3301 3.732 7.1962 6.3301 2.866 8.0622 2 2.866 5.0656 5.8626 4.9966 4.1996 3.732 7.1962 6.9501 6.3301 5.7101 8.4607 7.6636 1.69 1.4631 2.31 3.486 2.866 2.246 9.6042 12.9292 11.7163 -0.1415 -0.1415 -0.6415 0.3585 0.7245 -1.0075 -0.6415 0.7245 -1.0075 -0.6415 -0.1415 -0.1415 -0.6415 -0.6415 0.8585 -0.1415 -0.1415 -0.6415 0.8585 -1.1164 -1.1164 0.3335 0.3335 -1.2615 -1.2615 0.8585 1.4785 0.8585 0.3335 0.3335 -0.1045 -0.9515 -1.1784 0.8585 1.4785 0.8585 1.2615 -0.3315 1.2615 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0703803000000000000000000000000000000000000000000000000000000000000001A00000820000C00A080020200000001108042204200800000002000000008000000080004020001000010000080000800020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 GVVPGTZRZFNKDS-JXMROGBWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 314.068426 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H20O7P2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 314.209124 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 113 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 314.068426 19 0 0 0 1 1 0 0 1 1