70128309 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 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 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 12 12 13 13 13 11 25 11 4 6 7 11 14 15 8 9 10 8 16 9 17 18 19 12 20 13 21 22 23 24 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 10 5 20 12 13 21 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 2.866 2 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 2.866 4.5981 5.4641 3.9441 4.3426 5.135 2.3291 5.135 2.3291 3.1951 4.5981 5.1541 6.001 5.7741 2.3291 -3.155 -1.655 -0.655 -1.655 1.345 -0.155 -0.155 0.845 0.845 2.345 -2.155 2.845 2.345 -2.2376 -1.5473 -0.465 -0.465 1.155 1.155 2.655 3.465 1.8081 2.035 2.8819 -3.465 8 8 8 8 8 8 3 3 5 5 6 7 6 7 8 9 8 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 188 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(<I>Z</I>)-prop-1-enyl]phenyl]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(Z)-prop-1-enyl]phenyl]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12O2/c1-2-3-9-4-6-10(7-5-9)8-11(12)13/h2-7H,8H2,1H3,(H,12,13)/b3-2- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DDHLCDIPADWAPJ-IHWYPQMZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 176.083729621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H12O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 176.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC1=CC=C(C=C1)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C\C1=CC=C(C=C1)CC(=O)O 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 2021.05.07 176.083729621 13 0 0 0 1 1 0 0 1 -1