13878419 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 5 6 6 6 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 7 12 18 40 18 5 6 19 20 7 21 22 8 23 24 10 25 9 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 7 1 5 10 25 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 5.4641 6.3301 4.5981 3.732 4.5981 3.732 4.5981 2.866 2.866 3.732 2 5.4641 6.3301 4.5981 6.3301 4.5981 5.4641 5.4641 3.52 3.1215 4.8101 5.2087 3.9441 4.3426 4.5981 2.654 2.2554 3.0781 3.4766 4.042 3.1951 3.422 1.69 1.4631 2.31 6.8671 4.0611 6.8671 4.0611 6.3301 -0.06 4.44 4.44 -2.06 -1.56 -3.06 -0.56 -3.56 -4.56 -0.06 -5.06 0.94 1.44 1.44 2.44 2.44 2.94 3.94 -1.4774 -2.1677 -2.1426 -1.4523 -3.6426 -2.9523 0.06 -2.9774 -3.6677 -5.1426 -4.4523 0.4769 0.25 -0.5969 -4.5231 -5.37 -5.5969 1.13 1.13 2.75 2.75 5.06 3 8 8 8 8 8 8 7 12 12 13 14 15 16 10 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 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-methylheptoxy)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-2-yloxybenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-2-yloxybenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-2-yloxybenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-2-yloxybenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-methylheptoxy)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O3/c1-3-4-5-6-7-12(2)18-14-10-8-13(9-11-14)15(16)17/h8-12H,3-7H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GFXXRAGQXYXYKY-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 CCCCCCC(C)OC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(C)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