61031 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 8 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 12 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 11 12 26 10 27 28 13 29 30 31 32 33 34 35 36 37 2 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 8 6 11 12 26 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 2 6.3301 7.1962 5.4641 8.0622 4.5981 8.9282 3.732 9.7942 10.6603 3.732 2.866 11.5263 6.7287 5.9316 6.7976 7.5947 5.0656 5.8626 8.4607 7.6636 4.9966 4.1996 8.5297 9.3267 3.732 10.1928 9.3957 10.2617 11.0588 3.112 3.732 4.352 2.866 11.8363 12.0632 11.2163 -0.06 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 -0.06 -1.06 0.44 0.44 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 0.56 0.9149 0.9149 -0.5349 -0.5349 -1.06 -1.68 -1.06 1.06 -0.0969 0.75 0.9769 3 8 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A080020200000000000800081080000000000000000000010000000000120000000000000000000000010888C08C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylundecanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylundecanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylundecanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylundecanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylundecanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylundecanal InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NFAVNWJJYQAGNB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.182715385 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H24O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC(C)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC(C)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.182715385 13 1 0 1 0 0 0 0 1 -1