263729 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 5 8 16 32 16 5 6 17 18 19 20 7 21 11 12 9 10 14 22 15 23 24 25 26 27 28 29 14 15 16 30 31 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 4.5981 5.4641 3.732 3.732 3.732 2.866 2.866 4.5981 3.732 5.4641 2 3.732 4.5981 3.732 5.4641 4.5981 3.9441 4.3426 3.52 3.1215 2.3291 3.1951 6.001 1.69 1.4631 2.31 3.422 4.269 4.042 3.1951 6.001 5.4641 -0.81 3.69 3.69 -2.31 -1.31 -2.81 -3.81 0.19 0.69 0.69 -4.31 -4.31 2.19 1.69 1.69 3.19 -2.8926 -2.2023 -0.7274 -1.4177 -2.5 0.38 0.38 -3.7731 -4.62 -4.8469 -4.8469 -4.62 -3.7731 2 2 4.31 8 8 8 8 8 8 8 8 9 10 13 13 9 10 14 15 14 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002420000888010608C80C263284351A827920A4C01108B98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methylpent-3-enoxy)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methylpent-3-enoxy)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methylpent-3-enoxy)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methylpent-3-enoxy)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methylpent-3-enoxy)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methylpent-3-enoxy)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16O3/c1-10(2)4-3-9-16-12-7-5-11(6-8-12)13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PFMHGXWSQDVXTG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCCOC1=CC=C(C=C1)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCCOC1=CC=C(C=C1)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.109944368 16 0 0 0 0 0 0 0 1 -1