diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate

C13H22O6 — CID 134868897

IUPACdiethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(CC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H22O6/c1-6-18-10(15)13(17,11(16)19-7-2)8-9(14)12(3,4)5/h17H,6-8H2,1-5H3
InChIKeyCAMPSCRLXUWJKY-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.85
Rot. Bonds6

About diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate

diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate (PubChem CID 134868897) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate
PubChem CID134868897
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namediethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(CC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H22O6/c1-6-18-10(15)13(17,11(16)19-7-2)8-9(14)12(3,4)5/h17H,6-8H2,1-5H3
InChIKeyCAMPSCRLXUWJKY-UHFFFAOYSA-N
XLogP0.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
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 diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate (CID 134868897) is diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate is CCOC(=O)C(O)(CC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate?
The InChIKey is CAMPSCRLXUWJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-6-18-10(15)13(17,11(16)19-7-2)8-9(14)12(3,4)5/h17H,6-8H2,1-5H3.
What are the key properties of diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate?
diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate has a molecular weight of 274.31 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate is sourced from PubChem (CID 134868897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).