262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 3 15 4 16 4 5 7 6 8 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 5 7 3 1 4 2 3 6 8 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.5369 5.135 3.403 4.269 3.403 4.269 3.403 4.269 2.783 3.403 4.023 4.889 4.269 3.649 2 5.672 0.25 -0.25 -0.25 0.25 -1.25 1.25 0.6 -0.6 -1.25 -1.87 -1.25 1.25 1.87 1.25 -0.06 0.06 3 3 3 4 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000000000000000000000000000000000000000110000000000040000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-2,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-2,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-2,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-2,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-2,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-2,3-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OWBTYPJTUOEWEK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 90.068079557 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H10O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 90.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 90.068079557 6 2 0 2 0 0 0 0 1 1