7845 1 2 3 4 5 6 7 8 9 10 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 2 3 5 4 6 7 8 9 10 1 2 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 2.866 3.732 2 4.5981 2.866 3.732 2 1.4631 4.5981 5.135 -0.25 0.25 0.25 -0.25 -0.87 0.87 0.87 -0.06 -0.87 0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 21 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371806000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000000000000008000204200000000000000000800000000000800000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 buta-1,3-diene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 buta-1,3-diene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 buta-1,3-diene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 buta-1,3-diene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 buta-1,3-diene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KAKZBPTYRLMSJV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 54.04695 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 54.09044 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C=CC=C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C=CC=C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 54.04695 4 0 0 0 0 0 0 0 1 1