(3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate

C10H20O3 — CID 54126713

IUPAC(3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate
SMILESCC(O)C(C)COC(=O)C(C)(C)C
InChIInChI=1S/C10H20O3/c1-7(8(2)11)6-13-9(12)10(3,4)5/h7-8,11H,6H2,1-5H3
InChIKeyNRLZXOUCPAUONI-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.59
Rot. Bonds3

About (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate

(3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate (PubChem CID 54126713) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate
PubChem CID54126713
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate
SMILESCC(O)C(C)COC(=O)C(C)(C)C
InChIInChI=1S/C10H20O3/c1-7(8(2)11)6-13-9(12)10(3,4)5/h7-8,11H,6H2,1-5H3
InChIKeyNRLZXOUCPAUONI-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate?
The IUPAC name of (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate (CID 54126713) is (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate is CC(O)C(C)COC(=O)C(C)(C)C.
What is the InChIKey of (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate?
The InChIKey is NRLZXOUCPAUONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-7(8(2)11)6-13-9(12)10(3,4)5/h7-8,11H,6H2,1-5H3.
What are the key properties of (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate?
(3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate has a molecular weight of 188.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylbutyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 54126713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).