13289080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 4 18 7 19 4 5 6 8 7 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 7 3 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 4.269 2.5369 5.135 4.269 6.001 5.135 3.403 5.672 4.8059 5.691 6.538 6.311 5.755 5.135 4.515 3.8015 3.0044 3.732 2 -1.095 -0.095 0.405 -0.095 -0.095 1.405 0.405 0.715 -0.405 -0.6319 -0.405 0.4419 1.405 2.025 1.405 0.8799 0.8799 -1.405 0.215 5 4 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 43.3 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020200000002000000000000000000000000000000000000000110000000000040000400000100000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-methylbutane-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-methylbutane-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-3-methylbutane-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-methylbutane-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-methylbutane-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-methylbutane-1,2-diol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3/t5-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HJJZIMFAIMUSBW-YFKPBYRVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 104.083729621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H12O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 104.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)[C@H](CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 104.083729621 7 1 1 0 0 0 0 0 1 -1