54110642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 5 17 6 18 8 5 6 7 9 8 10 11 12 13 14 15 16 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 9 3 1 5 1 4 8 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 5.135 2.5369 6.8671 4.269 5.135 3.403 4.269 6.001 4.8059 5.672 3.8015 3.0044 3.649 4.269 4.889 6.001 5.672 2 1.095 -0.405 0.095 -0.405 0.095 0.095 -1.405 -0.405 -0.715 0.405 0.5699 0.5699 -1.405 -2.025 -1.405 -1.025 1.405 -0.095 3 3 4 5 7 1 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020200000002000800081080020000000000000000014000000010100000000040000500000000000200000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dihydroxy-3-methyl-butanal IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dihydroxy-3-methylbutanal IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dihydroxy-3-methylbutanal IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dihydroxy-3-methylbutanal IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2,4-bis(oxidanyl)butanal IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dihydroxy-3-methyl-butyraldehyde InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H10O3/c1-4(2-6)5(8)3-7/h3-6,8H,2H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NGVSSTUGOBBIBC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 118.062994177 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H10O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 118.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CO)C(C=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CO)C(C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 118.062994177 8 2 0 2 0 0 0 0 1 -1