7636 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 7 11 11 4 5 7 14 6 15 16 9 17 18 8 19 20 21 22 10 23 24 25 26 27 28 29 30 12 13 31 32 33 1 1 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 2 1 1 1 3 4 5 7 14 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 7.1962 8.0622 5.4641 4.5981 5.4641 3.732 6.3301 2.866 4.5981 2 8.0622 8.9282 9.7942 5.4641 4.9966 4.1996 5.6762 6.0747 3.3335 4.1306 6.7287 5.9316 3.2646 2.4675 4.2881 4.0611 4.9081 1.69 1.4631 2.31 8.9282 10.3312 9.7942 0 1.5 0 0.5 -1 0 0.5 0.5 -1.5 0 0.5 0 0.5 0.85 0.9749 0.9749 -1.5826 -0.8923 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.9631 -1.81 -2.0369 0.5369 -0.31 -0.5369 -0.62 0.19 1.12 3 3 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 152 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A08002020800000400880020D2080000000000000008000000004000040200200002000004000000208180C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethylhexyl prop-2-enoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-propenoic acid 2-ethylhexyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethylhexyl prop-2-enoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethylhexyl prop-2-enoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acrylic acid 2-ethylhexyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GOXQRTZXKQZDDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.14633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H20O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.2753 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(CC)COC(=O)C=C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(CC)COC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.14633 13 1 0 1 0 0 0 0 1 1