70604192 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 4 10 16 34 16 5 6 17 7 18 19 8 20 21 9 22 23 24 25 26 27 28 29 11 12 13 30 14 31 15 32 15 33 16 1 1 1 1 2 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 4 1 5 6 17 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 4.5981 5.4641 3.732 3.732 3.732 2.866 2.866 2 2.866 4.5981 5.4641 3.732 5.4641 3.732 4.5981 4.5981 3.732 3.9441 4.3426 3.2646 2.4675 2.654 2.2554 1.69 1.4631 2.31 2.246 2.866 3.486 6.001 3.1951 6.001 3.1951 5.4641 -1.06 3.44 3.44 -1.56 -2.56 -1.06 -3.06 -1.56 -4.06 -0.06 0.44 0.44 1.44 1.44 1.94 2.94 -0.94 -3.1426 -2.4523 -0.5851 -0.5851 -2.4774 -3.1677 -1.0231 -1.87 -2.0969 -4.06 -4.68 -4.06 0.13 0.13 1.75 1.75 4.06 3 8 8 8 8 8 8 4 10 10 11 12 13 14 6 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 207 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208000208002420000888010608C80C263284351A827920A4C01108B98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-ethylbutoxy)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hexan-3-yloxybenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hexan-3-yloxybenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hexan-3-yloxybenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hexan-3-yloxybenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-ethylbutoxy)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O3/c1-3-5-11(4-2)16-12-8-6-10(7-9-12)13(14)15/h6-9,11H,3-5H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XAQTXYUNEDEVCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CC)OC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(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 2021.05.07 222.125594432 16 1 0 1 0 0 0 0 1 -1