14138 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 9 11 11 17 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 14 15 33 16 34 17 35 17 36 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 2 1 1 1 2 1 2 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 35 36 37 3.732 2 2.866 5.4641 4.5981 5.4641 4.5981 6.3301 3.732 6.3301 2.866 2.866 3.732 2 3.732 2 2.866 5.6762 6.0747 4.386 3.9875 5.252 4.8535 4.8101 5.2087 6.5422 6.9407 3.52 3.1215 6.9501 6.3301 5.7101 4.269 1.4631 4.269 1.4631 2.3291 -0.345 -0.345 -4.845 2.655 2.155 3.655 1.155 4.155 0.655 5.155 -0.845 -1.845 -2.345 -2.345 -3.345 -3.345 -3.845 2.0724 2.7627 2.7376 2.0473 4.2376 3.5473 0.5724 1.2627 3.5724 4.2627 1.2376 0.5473 5.155 5.775 5.155 -2.035 -2.035 -3.655 -3.655 -5.155 8 8 8 8 8 8 12 12 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 208 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000200002420000888010608C808263282351A82710024C01108B98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptyl 4-hydroxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxybenzoic acid heptyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptyl 4-hydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptyl 4-hydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptyl 4-oxidanylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxybenzoic acid heptyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTJORNVITHUQJA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.14124450 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCOC(=O)C1=CC=C(C=C1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCOC(=O)C1=CC=C(C=C1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.14124450 17 0 0 0 0 0 0 0 1 -1