5468522 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 8 6 6 6 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 43 3 5 6 7 4 20 21 8 22 23 24 25 26 9 27 11 28 10 29 12 30 13 14 31 32 15 16 33 34 35 36 37 38 17 39 18 40 19 41 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 3 6 5 7 2 1 6 2 27 9 30 12 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 2.866 3.732 3.732 4.5981 2.732 3.732 4.732 4.5981 2.866 5.4641 5.232 2.866 5.4641 6.3301 3.732 2 3.732 2 2.866 3.52 3.1215 4.8101 5.2087 2.732 2.112 2.732 4.269 5.042 4.0611 2.3291 5.852 4.922 6.0841 5.4641 4.8441 6.0201 6.8671 6.6401 4.269 1.4631 4.269 1.4631 2.3291 -4.595 0.905 1.905 2.405 0.905 -0.095 0.905 3.405 -0.595 3.905 1.771 -1.595 4.905 3.405 -2.095 -2.095 -3.095 -3.095 -3.595 2.4876 1.7973 1.8224 2.5127 1.525 0.905 0.285 -0.405 0.3681 3.715 -0.285 1.771 2.308 4.905 5.525 4.905 2.8681 3.095 3.9419 -1.785 -1.785 -3.405 -3.405 -4.905 6 8 8 8 8 8 8 2 12 12 15 16 17 18 5 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 328 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0782000000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C01108980780C0000F20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3S)-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1<I>E</I>,3<I>S</I>)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-octa-1,6-dienyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1E,3S)-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LFYJSSARVMHQJB-QIXNEVBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.182715385 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H24O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.182715385 19 1 1 0 1 1 0 0 1 -1