[(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate

C9H16O3 — CID 11084339

IUPAC[(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-6(10)7(2)12-8(11)9(3,4)5/h7H,1-5H3/t7-/m0/s1
InChIKeyRPHBFHBIJHEXIJ-ZETCQYMHSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds2

About [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate

[(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate (PubChem CID 11084339) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate
PubChem CID11084339
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-6(10)7(2)12-8(11)9(3,4)5/h7H,1-5H3/t7-/m0/s1
InChIKeyRPHBFHBIJHEXIJ-ZETCQYMHSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate (CID 11084339) is [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate is CC(=O)[C@H](C)OC(=O)C(C)(C)C.
What is the InChIKey of [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is RPHBFHBIJHEXIJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(10)7(2)12-8(11)9(3,4)5/h7H,1-5H3/t7-/m0/s1.
What are the key properties of [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate?
[(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxobutan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11084339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).