[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate

C11H20O4 — CID 121317744

IUPAC[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)OC(=O)[C@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-7(2)14-9(12)8(3)15-10(13)11(4,5)6/h7-8H,1-6H3/t8-/m0/s1
InChIKeyJMLYELPJNSRZHS-QMMMGPOBSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds3

About [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate

[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 121317744) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate
PubChem CID121317744
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)OC(=O)[C@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-7(2)14-9(12)8(3)15-10(13)11(4,5)6/h7-8H,1-6H3/t8-/m0/s1
InChIKeyJMLYELPJNSRZHS-QMMMGPOBSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate (CID 121317744) is [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate is CC(C)OC(=O)[C@H](C)OC(=O)C(C)(C)C.
What is the InChIKey of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is JMLYELPJNSRZHS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(2)14-9(12)8(3)15-10(13)11(4,5)6/h7-8H,1-6H3/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate?
[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 121317744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).