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24.6767 24.4465 10.7297 9.9326 9.0666 9.8637 8.9976 8.2006 7.3346 8.1316 7.2656 6.4685 5.6025 6.3996 5.5335 4.7365 4.269 2.866 4.0135 3.615 2 3.1909 2.7924 3.615 4.0135 4.481 4.8796 2 4.0569 3.6584 5.445 5.672 4.825 -3.5347 -1.5 -3 -3.0208 -3.0247 -1.9792 -2.1606 -2.1644 -1.3003 -1.4653 -2 -3.8888 -1.3042 -3 -0.4401 -0.444 0.4201 -1.5 -0.4324 -3.5 0.4163 -3 -2 1.2804 1.2881 -0.5 -4.5 1.2765 -3.5 2.1406 2.1368 3.0086 -2 -1.5 -2 -1.5 -2 -1.5 -2 -1.5 -2 -1.5 -0.5 0 2.5 1.5 3 1 4 4.5 -3.6348 -3.239 -2.0853 -1.3955 -1.5504 -1.9463 -2.7746 -2.3787 -1.298 -0.9863 -0.9956 -4.1967 -4.4269 -3.5808 -1.9144 -1.5185 0.1701 -0.2258 -1.0541 -0.6583 0.4225 -0.1245 0.1057 -0.7403 -0.1939 0.202 1.8905 1.4947 1.596 1.8262 0.9802 -0.5 0.12 -0.5 -4.5 -5.12 -4.5 0.6664 1.0622 -2.9631 -3.81 -4.0369 2.6763 1.5168 2.1344 2.7567 3.3165 3.5467 2.7006 -1.025 -1.025 -2.475 -2.475 -1.025 -1.025 -2.475 -2.475 -1.025 -1.025 -2.475 -2.475 -1.025 -1.025 -2.62 -1.81 -0.6077 0.0826 -0.31 3.0826 2.3923 0.9174 1.6077 2.4174 3.1077 1.31 4.5826 3.8923 3.9631 4.81 5.0369 3 3 8 8 8 3 8 8 8 4 9 11 11 14 17 18 20 22 12 19 14 18 20 25 23 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 921 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3000000000000000000000000000000000000000344000000000000000910000001A00000000000D44809800020E80000400880220D208000208002020000888010408880C263284311A823A20A4C01108A807C8C8F08EC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl] (9Z,12Z)-octadeca-9,12-dienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoic acid [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoic acid [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C47H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-44(48)49-45-40(6)41(7)46-43(42(45)8)34-36-47(9,50-46)35-27-32-39(5)31-26-30-38(4)29-25-28-37(2)3/h14-15,17-18,37-39H,10-13,16,19-36H2,1-9H3/b15-14-,18-17- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OFUHPGMOWVHNPN-NFYLBXPESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 17.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 692.61074641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C47H80O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 693.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 692.61074641 50 3 0 3 2 2 0 0 1 -1