(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate

C8H16O3 — CID 123371841

IUPAC(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)CO
InChIInChI=1S/C8H16O3/c1-6(2)7(10)11-8(3,4)5-9/h6,9H,5H2,1-4H3
InChIKeyVWQWGOUTVVBAEU-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.96
Rot. Bonds3

About (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate

(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate (PubChem CID 123371841) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
PubChem CID123371841
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)CO
InChIInChI=1S/C8H16O3/c1-6(2)7(10)11-8(3,4)5-9/h6,9H,5H2,1-4H3
InChIKeyVWQWGOUTVVBAEU-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate?
The IUPAC name of (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate (CID 123371841) is (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate.
What is the SMILES notation for (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate?
The canonical SMILES for (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate is CC(C)C(=O)OC(C)(C)CO.
What is the InChIKey of (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate?
The InChIKey is VWQWGOUTVVBAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-6(2)7(10)11-8(3,4)5-9/h6,9H,5H2,1-4H3.
What are the key properties of (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate?
(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate has a molecular weight of 160.21 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate is sourced from PubChem (CID 123371841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).