70585623 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 9 10 8 27 11 28 17 29 18 30 17 18 9 11 19 20 21 12 13 22 23 15 17 14 24 16 18 16 25 26 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 8 2 9 11 19 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 6.001 4.269 2.5369 8.5991 8.5991 6.8671 6.8671 4.269 5.135 6.8671 3.403 7.7331 6.8671 7.7331 8.5991 8.5991 7.7331 7.7331 4.8059 4.7365 5.5335 3.0044 3.8015 6.3301 9.136 9.136 3.732 2 8.5991 8.5991 1 2 1 2.5 -2.5 2.5 -2.5 1 0.5 0.5 0.5 1 -0.5 -1 0.5 -0.5 2 -2 1.31 0.0251 0.0251 0.0251 0.0251 -0.81 0.81 -0.81 2.31 0.69 3.12 -3.12 3 8 8 8 8 8 8 8 10 10 12 13 14 15 2 12 13 15 14 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 304 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802300E80000600880220D208000208002420000888010608C80D373684351A827960A5E0110BB987CAC8308E40000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2,3-dihydroxypropoxy)terephthalic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2,3-dihydroxypropoxy)terephthalic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2,3-dihydroxypropoxy)terephthalic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2,3-dihydroxypropoxy)terephthalic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2,3-bis(oxidanyl)propoxy]terephthalic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-glyceryloxyterephthalic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12O7/c12-4-7(13)5-18-9-3-6(10(14)15)1-2-8(9)11(16)17/h1-3,7,12-13H,4-5H2,(H,14,15)(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FIBLBSHZXJLARN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.05830272 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H12O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(=O)O)OCC(CO)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(=O)O)OCC(CO)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.05830272 18 1 0 1 0 0 0 0 1 -1