(4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate

C11H20O3 — CID 89004642

IUPAC(4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)C(=O)C(C)OC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-7(2)9(12)8(3)14-10(13)11(4,5)6/h7-8H,1-6H3
InChIKeyWXJRONQKMDIRQG-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.19
Rot. Bonds3

About (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate

(4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate (PubChem CID 89004642) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate
PubChem CID89004642
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)C(=O)C(C)OC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-7(2)9(12)8(3)14-10(13)11(4,5)6/h7-8H,1-6H3
InChIKeyWXJRONQKMDIRQG-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate (CID 89004642) is (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate is CC(C)C(=O)C(C)OC(=O)C(C)(C)C.
What is the InChIKey of (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate?
The InChIKey is WXJRONQKMDIRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-7(2)9(12)8(3)14-10(13)11(4,5)6/h7-8H,1-6H3.
What are the key properties of (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate?
(4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate has a molecular weight of 200.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopentan-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 89004642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).