3-hydroxy-3-methylbutanoate

C5H9O3- — CID 6950804

IUPAC3-hydroxy-3-methylbutanoate
SMILESCC(C)(O)CC(=O)[O-]
InChIInChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyAXFYFNCPONWUHW-UHFFFAOYSA-M
MW117.12 g/mol
LogP-1.10
Rot. Bonds2

About 3-hydroxy-3-methylbutanoate

3-hydroxy-3-methylbutanoate (PubChem CID 6950804) has the molecular formula C5H9O3- and a molecular weight of 117.12 g/mol. Its IUPAC name is 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name3-hydroxy-3-methylbutanoate
PubChem CID6950804
Molecular FormulaC5H9O3-
Molecular Weight117.12 g/mol
Exact Mass117.06
IUPAC Name3-hydroxy-3-methylbutanoate
SMILESCC(C)(O)CC(=O)[O-]
InChIInChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyAXFYFNCPONWUHW-UHFFFAOYSA-M
XLogP-1.10
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethylmalonic acid
CID 11756
3-Hydroxyisovaleric acid
CID 69362
Methyl 3-hydroxy-3-methylbutanoate
CID 521979
Ethyl 3-hydroxy-3-methylbutyrate
CID 87537
3-Hydroxy-3-methyl-2-oxobutanoic acid
CID 440248
(R)-2-Methyl-3-oxobutyric acid
CID 40578931
4,4,4-Trifluoro-3-hydroxy-3-methylbutanoic acid
CID 136168
3-Hydroxy-3-methylpentanoic acid
CID 538288
2-Methyl-3-oxobutanoic acid
CID 150996
Calcium 3-hydroxy-3-methyl-butyrate
CID 9860341
Calcium 3-hydroxy-3-methylbutyrate monohydrate
CID 91659075
(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
CID 7022334

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylbutanoate?
The IUPAC name of 3-hydroxy-3-methylbutanoate (CID 6950804) is 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for 3-hydroxy-3-methylbutanoate?
The canonical SMILES for 3-hydroxy-3-methylbutanoate is CC(C)(O)CC(=O)[O-].
What is the InChIKey of 3-hydroxy-3-methylbutanoate?
The InChIKey is AXFYFNCPONWUHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-hydroxy-3-methylbutanoate?
3-hydroxy-3-methylbutanoate has a molecular weight of 117.12 g/mol, XLogP of -1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 6950804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).