59040615 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 48 3 5 8 9 4 21 22 6 23 24 7 10 7 25 26 11 27 28 29 30 31 32 12 33 34 35 36 13 37 14 15 38 39 40 16 41 17 42 18 43 19 20 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 10 5 33 12 37 13 2 1 13 12 14 15 16 41 1 1 16 15 42 17 43 18 2 1 18 17 19 20 1 47 3 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 9.9282 3 3 3.866 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 3.866 5.5981 6.4641 7.3301 8.1962 8.1962 9.0622 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.269 4.176 3.3291 3.556 5.5981 6.4641 7.3301 7.5762 8.1962 8.8162 9.0622 10.4651 1.69 -1.31 -2.31 -2.81 -0.81 -2.31 -1.31 -1.31 -0.444 0.19 -0.81 0.69 1.69 2.19 2.19 1.69 2.19 1.69 0.69 2.19 -2.2023 -2.8926 -3.285 -3.285 -2.8926 -2.2023 -0.69 -1.31 -1.93 -0.134 0.093 -0.754 0.5 -1.3469 -0.5 -0.2731 0.38 2.7269 2.5 1.6531 2.81 1.07 2.81 0.69 0.07 0.69 2.81 2 1 18 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000000000000000000000000000000000000000200000000000000000000000001A00000800000E00A080020200000002008002204200000000002020000808000000080810020001000000000080000880030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethyl-1-cyclohexenyl)-1-octa-1,3,5,7-tetraenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>E</I>,5<I>Z</I>,7<I>E</I>)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28O/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8-,16-14? InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CRMTVJXHKLRXLM-MIUMMKNSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.214015512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H28O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CO)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=CO)C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.214015512 20 0 0 0 4 3 1 0 1 -1