dimethyl 2-hydroxybutanedioate

C6H10O5 — CID 12674

IUPACdimethyl 2-hydroxybutanedioate
SMILESCOC(=O)CC(O)C(=O)OC
InChIInChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3
InChIKeyYSEKNCXYRGKTBJ-UHFFFAOYSA-N
MW162.14 g/mol
LogP-0.92
Rot. Bonds3

About dimethyl 2-hydroxybutanedioate

dimethyl 2-hydroxybutanedioate (PubChem CID 12674) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is dimethyl 2-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxybutanedioate
PubChem CID12674
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Namedimethyl 2-hydroxybutanedioate
SMILESCOC(=O)CC(O)C(=O)OC
InChIInChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3
InChIKeyYSEKNCXYRGKTBJ-UHFFFAOYSA-N
XLogP-0.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxybutanedioate?
The IUPAC name of dimethyl 2-hydroxybutanedioate (CID 12674) is dimethyl 2-hydroxybutanedioate.
What is the SMILES notation for dimethyl 2-hydroxybutanedioate?
The canonical SMILES for dimethyl 2-hydroxybutanedioate is COC(=O)CC(O)C(=O)OC.
What is the InChIKey of dimethyl 2-hydroxybutanedioate?
The InChIKey is YSEKNCXYRGKTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3.
What are the key properties of dimethyl 2-hydroxybutanedioate?
dimethyl 2-hydroxybutanedioate has a molecular weight of 162.14 g/mol, XLogP of -0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxybutanedioate is sourced from PubChem (CID 12674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).