6441116 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 17 18 19 19 5 6 10 11 8 12 21 7 22 23 9 24 25 9 13 26 27 28 29 30 31 32 33 14 34 35 36 37 15 38 16 17 18 39 40 41 20 42 43 44 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 5 4 8 12 21 3 1 14 12 38 15 16 17 1 1 16 15 39 18 41 2 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 5.5981 3 3.866 3 3.866 3 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 3.866 5.5981 3.866 3 2.134 4.403 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 3.654 3.2554 6.135 5.5981 5.269 3.3291 6.135 4.403 2.444 1.597 1.824 2 2.5 4 -2.5 -2 -3.5 -4 -2.5 -3.5 -2.5 -1.634 -1 -2 -0.5 0.5 1 1 2 3.5 4 -1.69 -3.3923 -4.0826 -4.475 -4.475 -4.0826 -3.3923 -1.88 -2.5 -3.12 -1.324 -1.097 -1.944 -0.4174 -1.1077 -2.31 -1.38 -0.81 0.69 0.69 2.31 4.5369 4.31 3.4631 3 5 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 441 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000300000000000000000000000001A00000000000F00A08002020800000400880228D288000008002020000808010000480800020001000000000080000881830080C00F80000000000000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1E,3E)-5-(2,2-dimethyl-6-methylene-cyclohexyl)-3-formyl-penta-1,3-dienyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1E,3E)-5-(2,2-dimethyl-6-methylenecyclohexyl)-3-formylpenta-1,3-dienyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>E</I>,3<I>E</I>)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-formylpenta-1,3-dienyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1E,3E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-formylpenta-1,3-dienyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1E,3E)-5-(2,2-dimethyl-6-methylidene-cyclohexyl)-3-methanoyl-penta-1,3-dienyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1E,3E)-5-(2,2-dimethyl-6-methylene-cyclohexyl)-3-formyl-penta-1,3-dienyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BEKQPDFPPJFVJP-AHSQCEKMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.17254462 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H24O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC=CC(=CCC1C(=C)CCCC1(C)C)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O/C=C/C(=C\CC1C(=C)CCCC1(C)C)/C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.17254462 20 1 0 1 2 2 0 0 1 -1