57161581 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 38 39 40 8 8 8 6 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 5 12 18 40 18 5 6 19 20 8 21 7 22 23 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 13 14 15 36 16 37 17 38 17 39 18 1 1 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 1 4 8 21 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 36 37 38 39 40 4.5981 5.4641 3.732 3.732 3.732 2.866 2.866 2.866 2 2 2 4.5981 5.4641 3.732 5.4641 3.732 4.5981 4.5981 3.9441 4.3426 3.732 2.654 2.2554 3.0781 3.4766 3.2646 2.4675 1.788 1.3894 1.69 1.4631 2.31 1.38 2 2.62 6.001 3.1951 6.001 3.1951 5.4641 -0.31 4.19 4.19 -1.81 -0.81 -2.31 -3.31 -0.31 -3.81 -0.81 -4.81 0.69 1.19 1.19 2.19 2.19 2.69 3.69 -2.3926 -1.7023 -0.19 -1.7274 -2.4177 -3.8926 -3.2023 0.1649 0.1649 -3.2274 -3.9177 -0.2731 -1.12 -1.3469 -4.81 -5.43 -4.81 0.88 0.88 2.5 2.5 4.81 3 8 8 8 8 8 8 5 12 12 13 14 15 16 8 13 14 15 16 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208000208002420000888010608C80C263284351A827920A4C01108B98788ECACCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-ethylhexoxy)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-3-yloxybenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-3-yloxybenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-3-yloxybenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-3-yloxybenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-ethylhexoxy)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O3/c1-3-5-6-7-13(4-2)18-14-10-8-12(9-11-14)15(16)17/h8-11,13H,3-7H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IFQWYUHZKSFTFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.15689456 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H22O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(CC)OC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(CC)OC1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.15689456 18 1 0 1 0 0 0 0 1 -1