[2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

C13H20O6 — CID 13461931

IUPAC[2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)(C)COC(=O)CC(C)=O
InChIInChI=1S/C13H20O6/c1-9(14)5-11(16)18-7-13(3,4)8-19-12(17)6-10(2)15/h5-8H2,1-4H3
InChIKeyRASITSWSKYLIEX-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.06
Rot. Bonds8

About [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

[2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (PubChem CID 13461931) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
PubChem CID13461931
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)(C)COC(=O)CC(C)=O
InChIInChI=1S/C13H20O6/c1-9(14)5-11(16)18-7-13(3,4)8-19-12(17)6-10(2)15/h5-8H2,1-4H3
InChIKeyRASITSWSKYLIEX-UHFFFAOYSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The IUPAC name of [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (CID 13461931) is [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.
What is the SMILES notation for [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The canonical SMILES for [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is CC(=O)CC(=O)OCC(C)(C)COC(=O)CC(C)=O.
What is the InChIKey of [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The InChIKey is RASITSWSKYLIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-9(14)5-11(16)18-7-13(3,4)8-19-12(17)6-10(2)15/h5-8H2,1-4H3.
What are the key properties of [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
[2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate has a molecular weight of 272.30 g/mol, XLogP of 1.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is sourced from PubChem (CID 13461931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).