methyl 3,3,3-trihydroxy-2-methylpropanoate

C5H10O5 — CID 174825227

IUPACmethyl 3,3,3-trihydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(O)(O)O
InChIInChI=1S/C5H10O5/c1-3(4(6)10-2)5(7,8)9/h3,7-9H,1-2H3
InChIKeyYQGDTBCUNJGSRG-UHFFFAOYSA-N
MW150.13 g/mol
LogP-1.57
Rot. Bonds2

About methyl 3,3,3-trihydroxy-2-methylpropanoate

methyl 3,3,3-trihydroxy-2-methylpropanoate (PubChem CID 174825227) has the molecular formula C5H10O5 and a molecular weight of 150.13 g/mol. Its IUPAC name is methyl 3,3,3-trihydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trihydroxy-2-methylpropanoate
PubChem CID174825227
Molecular FormulaC5H10O5
Molecular Weight150.13 g/mol
Exact Mass150.05
IUPAC Namemethyl 3,3,3-trihydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(O)(O)O
InChIInChI=1S/C5H10O5/c1-3(4(6)10-2)5(7,8)9/h3,7-9H,1-2H3
InChIKeyYQGDTBCUNJGSRG-UHFFFAOYSA-N
XLogP-1.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
methyl 3-hydroxy-2,3-dimethylheptanoate
CID 6422821
methyl 2,3,3-trimethylhex-4-ynoate
CID 58025224
methyl 2-methylpropanoate;titanium
CID 174633551
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-aminopropanoate
CID 159707893
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium
CID 2305646
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 11041097
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trihydroxy-2-methylpropanoate?
The IUPAC name of methyl 3,3,3-trihydroxy-2-methylpropanoate (CID 174825227) is methyl 3,3,3-trihydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3,3,3-trihydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3,3,3-trihydroxy-2-methylpropanoate is COC(=O)C(C)C(O)(O)O.
What is the InChIKey of methyl 3,3,3-trihydroxy-2-methylpropanoate?
The InChIKey is YQGDTBCUNJGSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5/c1-3(4(6)10-2)5(7,8)9/h3,7-9H,1-2H3.
What are the key properties of methyl 3,3,3-trihydroxy-2-methylpropanoate?
methyl 3,3,3-trihydroxy-2-methylpropanoate has a molecular weight of 150.13 g/mol, XLogP of -1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trihydroxy-2-methylpropanoate is sourced from PubChem (CID 174825227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).