[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate

C13H22O5 — CID 59581101

IUPAC[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@@H](OC(=O)C(C)(C)C)C(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C13H22O5/c1-8(17-10(15)12(2,3)4)9(14)18-11(16)13(5,6)7/h8H,1-7H3/t8-/m1/s1
InChIKeyGDHCYBXDAKWOSE-MRVPVSSYSA-N
MW258.31 g/mol
LogP2.08
Rot. Bonds2

About [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate

[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 59581101) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
PubChem CID59581101
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@@H](OC(=O)C(C)(C)C)C(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C13H22O5/c1-8(17-10(15)12(2,3)4)9(14)18-11(16)13(5,6)7/h8H,1-7H3/t8-/m1/s1
InChIKeyGDHCYBXDAKWOSE-MRVPVSSYSA-N
XLogP2.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate (CID 59581101) is [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate is C[C@@H](OC(=O)C(C)(C)C)C(=O)OC(=O)C(C)(C)C.
What is the InChIKey of [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is GDHCYBXDAKWOSE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H22O5/c1-8(17-10(15)12(2,3)4)9(14)18-11(16)13(5,6)7/h8H,1-7H3/t8-/m1/s1.
What are the key properties of [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 258.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59581101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).