445713 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 40 41 42 43 44 45 46 47 48 49 50 51 52 15 15 8 8 8 8 8 8 8 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 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 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 3 4 5 6 4 7 8 9 22 50 51 52 11 14 25 26 16 27 28 13 15 29 30 14 17 31 18 32 33 19 20 34 35 36 21 37 22 38 39 40 41 23 24 42 43 44 45 46 47 48 49 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 12 17 14 31 10 2 1 16 11 20 19 38 22 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 40 41 42 43 44 45 46 47 48 49 50 51 52 13.2583 14.9904 12.3923 14.1244 12.7583 13.7583 15.8564 15.4904 14.4904 8.0622 8.9282 5.4641 6.3301 7.1962 4.5981 9.7942 6.3301 3.732 10.6603 9.7942 2.866 11.5263 2 2.866 8.4607 7.6636 8.5297 9.3267 5.0656 5.8626 7.1962 4.9966 4.1996 6.9501 6.3301 5.7101 3.732 10.6603 10.4142 9.7942 9.1742 11.9248 11.1278 1.69 1.4631 2.31 3.486 2.866 2.246 13.0683 16.3933 15.1804 -0.1415 -0.1415 -0.6415 0.3585 0.7245 -1.0075 -0.6415 0.7245 -1.0075 -0.1415 -0.6415 -0.6415 -0.1415 -0.6415 -0.1415 -0.1415 0.8585 -0.6415 -0.6415 0.8585 -0.1415 -0.1415 -0.6415 0.8585 0.3335 0.3335 -1.1164 -1.1164 -1.1164 -1.1164 -1.2615 0.3335 0.3335 0.8585 1.4785 0.8585 -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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703803000000000000000000000000000000000000000000000000000000000000001A00000820000C00A080020200000001108042204200800000002000000008000000080004020001000010000080000800020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphono [(2<I>E</I>,6<I>E</I>)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWFJDQUYCIWHTN-YFVJMOTDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.13102722 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H28O7P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.13102722 24 0 0 0 2 2 0 0 1 -1