57822016 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 8 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 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 21 22 22 21 52 3 5 8 9 4 23 24 6 25 26 7 10 7 27 28 11 29 30 31 32 33 34 12 35 36 37 38 13 39 14 15 40 41 42 16 43 17 44 18 45 19 20 46 47 48 21 49 22 50 51 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 1 2 1 1 10 5 35 12 39 13 2 1 13 12 14 15 16 43 1 1 16 15 44 17 45 18 2 1 18 17 19 20 49 21 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 44 45 46 47 48 49 50 51 52 10.7942 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 9.9282 9.9282 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 9.3913 10.4651 11.3312 2.19 -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 1.69 0.69 -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 0.38 0.38 1.88 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 563 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000000000000000000000000000000000000000200000000000000000000000001A00000800000E048080000200000002008002204200000000002000000808000000080804020001000010000080000890030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaen-2-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethyl-1-cyclohexenyl)-2-deca-1,3,5,7,9-pentaenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>E</I>,5<I>E</I>,7<I>Z</I>,9<I>E</I>)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaen-2-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaen-2-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaen-2-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaen-2-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H30O/c1-16(9-7-10-17(2)15-19(4)22)12-13-20-18(3)11-8-14-21(20,5)6/h7,9-10,12-13,15,22H,4,8,11,14H2,1-3,5-6H3/b10-7+,13-12+,16-9-,17-15+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OWGRKILQZGVJMQ-NRWZZFEVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.229665576 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H30O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=C)O)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(=C\C(=C)O)\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 2021.05.07 298.229665576 22 0 0 0 4 4 0 0 1 -1