70253270 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 8 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 18 18 19 19 12 16 13 17 16 17 6 7 10 8 20 9 21 11 22 11 23 12 24 25 26 18 27 28 15 16 29 17 30 19 31 32 33 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 5 24 12 1 26 3 1 14 16 29 15 17 30 1 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 3.732 7.1962 5.4641 6.3301 2.866 2 3.732 2 3.732 2.866 2.866 3.732 8.0622 4.5981 5.4641 4.5981 6.3301 8.9282 9.7942 1.4631 4.269 1.4631 4.269 2.3291 2.866 4.269 7.6636 8.4607 4.0611 5.4641 8.9282 9.7942 10.3312 0.94 2.94 0.94 1.44 -1.56 -2.06 -2.06 -3.06 -3.06 -0.56 -3.56 -0.06 2.44 2.44 2.94 1.44 2.44 2.94 2.44 -1.75 -1.75 -3.37 -3.37 -0.25 -4.18 -0.37 1.965 1.965 2.75 3.56 3.56 1.82 2.75 8 8 8 8 8 8 1 5 5 6 7 8 9 10 6 7 8 9 11 11 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 362 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C00A09802300880000400880220D208000208002020000888000000C808242280311082300020800008A9870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 O1-allyl O4-styryl (Z)-but-2-enedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-butenedioic acid O4-(2-phenylethenyl) ester O1-prop-2-enyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>O</I>-(2-phenylethenyl) 1-<I>O</I>-prop-2-enyl (<I>Z</I>)-but-2-enedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-O-(2-phenylethenyl) 1-O-prop-2-enyl (Z)-but-2-enedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 O4-(2-phenylethenyl) O1-prop-2-enyl (Z)-but-2-enedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-but-2-enedioic acid O1-allyl ester O4-styryl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H14O4/c1-2-11-18-14(16)8-9-15(17)19-12-10-13-6-4-3-5-7-13/h2-10,12H,1,11H2/b9-8-,12-10? InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KBCRQJZSFHLUKJ-RUDQTMJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCOC(=O)C=CC(=O)OC=CC1=CC=CC=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCOC(=O)/C=C\C(=O)OC=CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.08920892 19 0 0 0 2 1 1 0 1 -1