57209727 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 8 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 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 3 5 7 16 4 8 6 17 18 10 19 20 9 21 22 11 23 13 15 14 24 25 12 26 12 27 28 29 30 31 32 33 34 35 2 1 1 1 1 1 2 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 2 3 5 7 16 3 1 3 2 4 8 13 15 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 5.4641 3.732 3.732 2.866 2.866 2.866 4.5981 4.5981 2 2.866 4.5981 3.732 5.4641 2 4.5981 4.269 2.2554 2.654 2.654 2.2554 3.4766 3.0781 5.135 1.3894 1.788 2.3291 5.135 3.732 5.1541 6.001 5.7741 2.62 2 1.38 4.0611 2 -1 0 0.5 -1.5 1.5 -1.5 0.5 2 -2.5 -2.5 -3 0 3 1.5 -0.69 0.6077 -0.0826 -0.9174 -1.6077 1.3923 2.0826 -1.19 2.1077 1.4174 -2.81 -2.81 -3.62 -0.5369 -0.31 0.5369 3 3.62 3 1.81 3 1 2 3 3 8 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 295 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 0 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 00000371E0702000000000000000000000000000000000000000200000000000000000000000001A00000000000D00A080020200000000008802285280000000002000000808010000480800020001000000000080000881030080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexa-2,4-dien-1-yl-2-methyl-hept-2-enal IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-cyclohexa-2,4-dienyl)-2-methyl-2-heptenal IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexa-2,4-dien-1-yl-2-methylhept-2-enal IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexa-2,4-dien-1-yl-2-methylhept-2-enal IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexa-2,4-dien-1-yl-2-methyl-hept-2-enal IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexa-2,4-dien-1-yl-2-methyl-hept-2-enal InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H20O/c1-3-4-10-14(12(2)11-15)13-8-6-5-7-9-13/h5-8,11,13H,3-4,9-10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NPUFHGQPOLWYGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.151415257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H20O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(=C(C)C=O)C1CC=CC=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(=C(C)C=O)C1CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.151415257 15 1 0 1 1 0 1 0 1 -1