70629736 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 15 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 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 2 3 4 10 26 27 6 8 9 7 15 13 14 11 16 12 17 11 12 18 19 20 21 22 23 24 25 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 4.5981 3.732 4.5981 5.4641 3.732 3.732 2.866 2.866 4.5981 3.732 2.866 4.5981 2.866 2 4.269 2.3291 5.135 2.3291 5.135 2.246 2.866 3.486 2.31 1.4631 1.69 5.135 6.001 2.345 1.845 3.345 1.845 -1.155 -2.155 -2.655 -0.655 -0.655 0.845 0.345 0.345 -3.655 -2.155 -2.465 -0.965 -0.965 0.655 0.655 -3.655 -4.275 -3.655 -1.6181 -1.845 -2.6919 3.655 2.155 8 8 8 8 8 8 5 5 8 9 10 10 8 9 11 12 11 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 192 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703002000000000000000000000000000000000000300000000000000000010000001A00000820000C0480980032068000011080022042000002000020200008880006088808262280111280300024C01108880780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13O3P/c1-8(2)7-9-3-5-10(6-4-9)13-14(11)12/h3-7,11-12H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OIQNNOGHMNJCNR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.06023127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H13O3P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CC1=CC=C(C=C1)OP(O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CC1=CC=C(C=C1)OP(O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.06023127 14 0 0 0 0 0 0 0 1 -1