tert-butyl 4-hydroxy-2-methylbutanoate

C9H18O3 — CID 54136087

IUPACtert-butyl 4-hydroxy-2-methylbutanoate
SMILESCC(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3/c1-7(5-6-10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyNXUCINIHTKHRKX-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds3

About tert-butyl 4-hydroxy-2-methylbutanoate

tert-butyl 4-hydroxy-2-methylbutanoate (PubChem CID 54136087) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2-methylbutanoate
PubChem CID54136087
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nametert-butyl 4-hydroxy-2-methylbutanoate
SMILESCC(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3/c1-7(5-6-10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyNXUCINIHTKHRKX-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2-methylbutanoate?
The IUPAC name of tert-butyl 4-hydroxy-2-methylbutanoate (CID 54136087) is tert-butyl 4-hydroxy-2-methylbutanoate.
What is the SMILES notation for tert-butyl 4-hydroxy-2-methylbutanoate?
The canonical SMILES for tert-butyl 4-hydroxy-2-methylbutanoate is CC(CCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-2-methylbutanoate?
The InChIKey is NXUCINIHTKHRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(5-6-10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-2-methylbutanoate?
tert-butyl 4-hydroxy-2-methylbutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2-methylbutanoate is sourced from PubChem (CID 54136087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).