21896458 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 27 29 29 29 30 30 31 31 32 32 33 25 28 4 8 12 34 6 35 36 7 9 14 37 7 38 39 40 41 10 42 43 13 44 45 11 46 47 15 48 49 50 51 52 16 53 54 55 56 57 17 18 58 19 59 60 61 62 63 64 65 66 20 21 22 67 68 69 70 23 71 72 24 25 28 29 26 27 30 28 31 73 74 75 32 76 33 77 33 78 79 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 3 4 8 12 34 3 1 5 7 9 14 37 3 1 19 16 21 20 22 67 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 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 11.5263 11.5263 4.5981 5.4641 6.3301 5.4641 6.3301 4.5981 7.1962 3.732 3.732 3.732 7.1962 5.4641 2.866 8.0622 2.866 2 8.0622 8.9282 7.1962 9.7942 10.6603 10.6603 11.5263 12.3923 12.3923 11.5263 9.7942 13.2862 13.2862 14.1923 14.1923 4.5981 5.6762 6.0747 5.7932 5.252 4.8535 6.5422 6.9407 4.8101 5.2087 7.4082 7.8067 3.52 3.1215 3.9441 4.3426 4.042 3.1951 3.422 6.9841 6.5856 5.7741 4.9272 5.1541 2.866 8.2742 8.6728 2.246 2.866 3.486 2.31 1.4631 1.69 8.9282 7.5062 6.6592 6.8862 9.3957 10.1928 10.1042 9.2573 9.4842 13.2791 13.2791 14.7281 14.7281 2.5 6.5 -2.5 -2 0.5 -1 -0.5 -3.5 1 -4 -5 -2 2 1 -5.5 2.5 -6.5 -5 3.5 4 4 3.5 4 5 3.5 4 5 5.5 5.5 3.4653 5.5347 3.9792 5.0208 -1.88 -2.5826 -1.8923 0.19 -0.4174 -1.1077 -1.0826 -0.3923 -4.0826 -3.3923 0.4174 1.1077 -3.4174 -4.1077 -5.5826 -4.8923 -1.4631 -1.69 -2.5369 2.5826 1.8923 1.5369 1.31 0.4631 -4.88 1.9174 2.6077 -6.5 -7.12 -6.5 -4.4631 -4.69 -5.5369 4.62 4.5369 4.31 3.4631 3.025 3.025 6.0369 5.81 4.9631 2.8454 6.1546 3.6671 5.3329 3 3 8 8 8 8 8 8 3 5 26 26 27 30 31 32 12 14 27 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000304000000000000000810000001A00000000000D048098003200800000008802A05200000200002400000888010000C80820328015108021002080000889870988C08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(<I>Z</I>)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MBWXNTAXLNYFJB-QQTULTPQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.349780706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H46O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 34.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.349780706 33 2 0 2 1 1 0 0 1 -1