1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate

C8H14O4 — CID 163983803

IUPAC1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate
SMILESCCC(C)(O)C(=O)OC(C)C=O
InChIInChI=1S/C8H14O4/c1-4-8(3,11)7(10)12-6(2)5-9/h5-6,11H,4H2,1-3H3
InChIKeySKLILHMRKLTLFJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.28
Rot. Bonds4

About 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate

1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate (PubChem CID 163983803) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate
PubChem CID163983803
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate
SMILESCCC(C)(O)C(=O)OC(C)C=O
InChIInChI=1S/C8H14O4/c1-4-8(3,11)7(10)12-6(2)5-9/h5-6,11H,4H2,1-3H3
InChIKeySKLILHMRKLTLFJ-UHFFFAOYSA-N
XLogP0.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-hydroxy-2-methylbutyrate
CID 101536
R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl
CID 22922043
2-(Carboxyethoxy)propanal
CID 91828202
3-Methyl-2-(2-methylpropoxy)butanoic acid
CID 13500360
2-Ethoxy-3-methylbutanoic acid
CID 23183642
2-(Tert-butoxy)-3,3-dimethylbutanoic acid
CID 59170384
Ethyl (R)-2-Hydroxy-2-methylbutanoate
CID 13596550
4-(Tert-butoxy)-2-methoxybutanoic acid
CID 165624754
3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-
CID 4970407
3-Oxapentanedioic acid, 2,2,4-trimethyl-
CID 162257931
2-(Acetyloxy)-2-methylbutanoic acid
CID 12917778
2-(Acetyloxy)butanoic acid
CID 13327294

Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate?
The IUPAC name of 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate (CID 163983803) is 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate.
What is the SMILES notation for 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate?
The canonical SMILES for 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate is CCC(C)(O)C(=O)OC(C)C=O.
What is the InChIKey of 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate?
The InChIKey is SKLILHMRKLTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-8(3,11)7(10)12-6(2)5-9/h5-6,11H,4H2,1-3H3.
What are the key properties of 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate?
1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate has a molecular weight of 174.20 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 163983803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).