(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate

C11H22O4 — CID 54059951

IUPAC(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CCO)COC(=O)C(C)(C)CO
InChIInChI=1S/C11H22O4/c1-10(2,5-6-12)8-15-9(14)11(3,4)7-13/h12-13H,5-8H2,1-4H3
InChIKeyLYYWLLAXWOGYCY-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.96
Rot. Bonds6

About (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate

(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 54059951) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
PubChem CID54059951
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CCO)COC(=O)C(C)(C)CO
InChIInChI=1S/C11H22O4/c1-10(2,5-6-12)8-15-9(14)11(3,4)7-13/h12-13H,5-8H2,1-4H3
InChIKeyLYYWLLAXWOGYCY-UHFFFAOYSA-N
XLogP0.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate (CID 54059951) is (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate is CC(C)(CCO)COC(=O)C(C)(C)CO.
What is the InChIKey of (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is LYYWLLAXWOGYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-10(2,5-6-12)8-15-9(14)11(3,4)7-13/h12-13H,5-8H2,1-4H3.
What are the key properties of (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate?
(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 218.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 54059951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).