6557 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 2 3 4 6 7 8 5 9 10 11 12 13 1 1 2 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2.866 2 3.732 2.866 4.5981 2.31 1.4631 1.69 3.732 2.3291 3.403 4.5981 5.135 0.25 0.75 0.75 -0.75 0.25 1.2869 1.06 0.2131 1.37 -1.06 -1.06 -0.37 0.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0600000000000000000000000000000000000000000000000000000000000000000001800000000000C008000000200000000008002204200000000002000000800000000080800000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isoprene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbuta-1,3-diene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbuta-1,3-diene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbuta-1,3-diene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbuta-1,3-diene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isoprene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RRHGJUQNOFWUDK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.062600255 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.062600255 5 0 0 0 0 0 0 0 1 -1