dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate

C11H20O6 — CID 89107700

IUPACdimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
SMILESCOC(=O)CC(O)(CCC(C)(C)O)C(=O)OC
InChIInChI=1S/C11H20O6/c1-10(2,14)5-6-11(15,9(13)17-4)7-8(12)16-3/h14-15H,5-7H2,1-4H3
InChIKeyVRGDSNYYKOZJJG-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.00
Rot. Bonds6

About dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate

dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (PubChem CID 89107700) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
PubChem CID89107700
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Namedimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
SMILESCOC(=O)CC(O)(CCC(C)(C)O)C(=O)OC
InChIInChI=1S/C11H20O6/c1-10(2,14)5-6-11(15,9(13)17-4)7-8(12)16-3/h14-15H,5-7H2,1-4H3
InChIKeyVRGDSNYYKOZJJG-UHFFFAOYSA-N
XLogP0.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate?
The IUPAC name of dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (CID 89107700) is dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate?
The canonical SMILES for dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate is COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC.
What is the InChIKey of dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate?
The InChIKey is VRGDSNYYKOZJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-10(2,14)5-6-11(15,9(13)17-4)7-8(12)16-3/h14-15H,5-7H2,1-4H3.
What are the key properties of dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate?
dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate has a molecular weight of 248.27 g/mol, XLogP of 0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate is sourced from PubChem (CID 89107700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).