57390897 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 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 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 56 3 4 8 9 5 23 24 7 10 6 25 26 7 27 28 11 29 30 31 32 33 34 12 35 36 37 38 13 39 15 17 15 16 18 40 41 19 42 43 44 45 46 47 48 49 20 21 50 51 52 22 53 54 55 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 14 15 16 18 40 3 1 10 4 35 12 39 13 2 1 13 12 17 15 41 14 2 1 19 16 20 21 22 53 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 9.0622 3 3 3.866 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 5.5981 5.5981 6.4641 3.866 4.732 6.4641 5.5981 7.3301 8.1962 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 5.5981 6.135 6.6762 7.0747 4.176 3.3291 3.556 5.042 4.1951 4.422 5.9081 5.0611 5.2881 7.3301 7.7976 8.5947 9.5991 3.69 -2.81 -3.81 -2.31 -4.31 -3.81 -2.81 -2.81 -1.944 -1.31 -2.31 -0.81 0.19 1.69 0.69 2.19 0.69 2.19 3.19 3.69 3.69 3.19 -3.7023 -4.3926 -4.785 -4.785 -4.3926 -3.7023 -2.19 -2.81 -3.43 -1.634 -1.407 -2.254 -1 -2.8469 -2 -1.7731 -1.12 2.31 0.38 1.6074 2.2977 1.2269 1 0.1531 2.7269 2.5 1.6531 4.2269 4 3.1531 4.31 2.7151 2.7151 3.38 3 14 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 486 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0782000000000000000000000000000000000000000200000000000000000000000001A00000800000F00A080020200000002008002204200000000002000000808000000080814020001000010000080000890030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,6,8-trienol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>Z</I>,6<I>E</I>,8<I>E</I>)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H34O/c1-16(14-18(3)15-17(2)11-13-22)9-10-20-19(4)8-7-12-21(20,5)6/h9-11,14,18,22H,7-8,12-13,15H2,1-6H3/b10-9+,16-14+,17-11- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PTUKSQRAKGXNJW-CYJTWTKOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.260965704 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H34O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC(C)CC(=CCO)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\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 2021.05.07 302.260965704 22 1 0 1 3 3 0 0 1 -1