dimethyl 2-hydroxy-2-methylbutanedioate

C7H12O5 — CID 519625

IUPACdimethyl 2-hydroxy-2-methylbutanedioate
SMILESCOC(=O)CC(C)(O)C(=O)OC
InChIInChI=1S/C7H12O5/c1-7(10,6(9)12-3)4-5(8)11-2/h10H,4H2,1-3H3
InChIKeyGMSSNUSBKDUVFC-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.53
Rot. Bonds3

About dimethyl 2-hydroxy-2-methylbutanedioate

dimethyl 2-hydroxy-2-methylbutanedioate (PubChem CID 519625) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is dimethyl 2-hydroxy-2-methylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-2-methylbutanedioate
PubChem CID519625
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Namedimethyl 2-hydroxy-2-methylbutanedioate
SMILESCOC(=O)CC(C)(O)C(=O)OC
InChIInChI=1S/C7H12O5/c1-7(10,6(9)12-3)4-5(8)11-2/h10H,4H2,1-3H3
InChIKeyGMSSNUSBKDUVFC-UHFFFAOYSA-N
XLogP-0.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-2-methylbutanedioate?
The IUPAC name of dimethyl 2-hydroxy-2-methylbutanedioate (CID 519625) is dimethyl 2-hydroxy-2-methylbutanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-2-methylbutanedioate?
The canonical SMILES for dimethyl 2-hydroxy-2-methylbutanedioate is COC(=O)CC(C)(O)C(=O)OC.
What is the InChIKey of dimethyl 2-hydroxy-2-methylbutanedioate?
The InChIKey is GMSSNUSBKDUVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-7(10,6(9)12-3)4-5(8)11-2/h10H,4H2,1-3H3.
What are the key properties of dimethyl 2-hydroxy-2-methylbutanedioate?
dimethyl 2-hydroxy-2-methylbutanedioate has a molecular weight of 176.17 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-2-methylbutanedioate is sourced from PubChem (CID 519625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).