96325 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 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 3 9 9 4 5 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 28 29 12 13 14 30 15 31 16 32 16 33 34 1 1 2 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 2 1 2 1 1 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 2.866 4.5981 2.866 2 3.732 2 3.732 2.866 3.732 3.732 4.5981 5.4641 4.5981 6.3301 5.4641 6.3301 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.4675 3.2646 3.52 3.1215 5.4641 4.0611 6.8671 5.4641 6.8671 -0.25 -0.25 -1.25 -1.75 -1.75 -2.75 -2.75 -3.25 0.25 1.25 1.75 1.25 2.75 1.75 3.25 2.75 -0.94 -1.1674 -1.8577 -1.8577 -1.1674 -2.6423 -3.3326 -3.3326 -2.6423 -3.725 -3.725 1.8326 1.1423 0.63 3.06 1.44 3.87 3.06 8 8 8 8 8 8 11 11 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 213 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703000000000000000000000000000000000000000306000000000000000010000001A00000000000C14A09802300880000400880220D2080002000020000008880100008808203280151082200024C00108880788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclohexyl 2-phenylacetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenylacetic acid cyclohexyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclohexyl 2-phenylacetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclohexyl 2-phenylethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenylacetic acid cyclohexyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H18O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MNEAZOGMEQUJER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.13068 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H18O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.29152 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCC(CC1)OC(=O)CC2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCC(CC1)OC(=O)CC2=CC=CC=C2 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 2011.09.13 218.13068 16 0 0 0 0 0 0 0 1 1