tert-butyl 3-hydroxy-3-methylbutanoate

C9H18O3 — CID 11332766

IUPACtert-butyl 3-hydroxy-3-methylbutanoate
SMILESCC(C)(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3/c1-8(2,3)12-7(10)6-9(4,5)11/h11H,6H2,1-5H3
InChIKeyJCNCOCSBOVSNTK-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds2

About tert-butyl 3-hydroxy-3-methylbutanoate

tert-butyl 3-hydroxy-3-methylbutanoate (PubChem CID 11332766) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-methylbutanoate
PubChem CID11332766
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nametert-butyl 3-hydroxy-3-methylbutanoate
SMILESCC(C)(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3/c1-8(2,3)12-7(10)6-9(4,5)11/h11H,6H2,1-5H3
InChIKeyJCNCOCSBOVSNTK-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-methylbutanoate?
The IUPAC name of tert-butyl 3-hydroxy-3-methylbutanoate (CID 11332766) is tert-butyl 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-methylbutanoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-methylbutanoate is CC(C)(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-methylbutanoate?
The InChIKey is JCNCOCSBOVSNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2,3)12-7(10)6-9(4,5)11/h11H,6H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-3-methylbutanoate?
tert-butyl 3-hydroxy-3-methylbutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 11332766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).