53896292 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 35 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 8 10 12 26 12 6 7 13 14 8 15 16 9 17 18 10 19 11 20 21 12 22 23 24 25 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 8 1 6 10 19 3 1 10 2 8 12 22 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 5.135 4.269 2.5369 3.403 6.8671 6.001 7.7331 5.135 8.5991 4.269 9.4651 3.403 7.2656 6.4685 5.6025 6.3996 7.3346 8.1316 5.672 8.9976 8.2006 4.8059 9.1551 10.0021 9.7751 2 1.25 -1.25 -0.25 1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.56 0.7249 0.7249 -0.56 -0.7869 -0.56 0.2869 0.06 3 3 8 10 1 2 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C0703000001800000000000000000000000000000000000000000000000000000000001A0040080001C80080800002080000020008000090080000000000000000000100002020001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dibromooctanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dibromooctanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dibromooctanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dibromooctanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(bromanyl)octanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dibromocaprylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H14Br2O2/c1-2-3-4-5-6(9)7(10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HTYAEKJUADKVIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.93401 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14Br2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.00 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(C(=O)O)Br)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(C(=O)O)Br)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.93605 12 2 0 2 0 0 0 0 1 -1