methyl 3-hydroxy-3-methylbutanoate

C6H12O3 — CID 521979

IUPACmethyl 3-hydroxy-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)O
InChIInChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3
InChIKeyJNURPEZKOSMRMZ-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.32
Rot. Bonds2

About methyl 3-hydroxy-3-methylbutanoate

methyl 3-hydroxy-3-methylbutanoate (PubChem CID 521979) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is methyl 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-methylbutanoate
PubChem CID521979
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Namemethyl 3-hydroxy-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)O
InChIInChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3
InChIKeyJNURPEZKOSMRMZ-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxyisovaleric acid
CID 69362
3-Hydroxyisovalerate
CID 6950804
3-Methoxybutanoic acid
CID 24803
Ethyl 3-hydroxy-3-methylbutyrate
CID 87537
AC1LD4LJ
CID 642248
methyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 11137205
3-(tert-Butoxy)propionic acid
CID 2760949
Methyl 3-hydroxy-2-methylbutanoate
CID 12815182
Methyl 3-hydroxy-3-methylpentanoate
CID 13180715
2-(Methoxycarbonyl)butanoic acid
CID 21395331
3-Methoxy-3-methylbutanoic acid
CID 22594821
2-Fluoro-3-hydroxy-3-methylbutanoic acid
CID 55301772

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 3-hydroxy-3-methylbutanoate (CID 521979) is methyl 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 3-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 3-hydroxy-3-methylbutanoate is COC(=O)CC(C)(C)O.
What is the InChIKey of methyl 3-hydroxy-3-methylbutanoate?
The InChIKey is JNURPEZKOSMRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3.
What are the key properties of methyl 3-hydroxy-3-methylbutanoate?
methyl 3-hydroxy-3-methylbutanoate has a molecular weight of 132.16 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 521979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).