dimethyl 2-hydroxy-2,3-dimethylbutanedioate

C8H14O5 — CID 539495

IUPACdimethyl 2-hydroxy-2,3-dimethylbutanedioate
SMILESCOC(=O)C(C)C(C)(O)C(=O)OC
InChIInChI=1S/C8H14O5/c1-5(6(9)12-3)8(2,11)7(10)13-4/h5,11H,1-4H3
InChIKeyUSINWURDDHFDMP-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.28
Rot. Bonds3

About dimethyl 2-hydroxy-2,3-dimethylbutanedioate

dimethyl 2-hydroxy-2,3-dimethylbutanedioate (PubChem CID 539495) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is dimethyl 2-hydroxy-2,3-dimethylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-2,3-dimethylbutanedioate
PubChem CID539495
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namedimethyl 2-hydroxy-2,3-dimethylbutanedioate
SMILESCOC(=O)C(C)C(C)(O)C(=O)OC
InChIInChI=1S/C8H14O5/c1-5(6(9)12-3)8(2,11)7(10)13-4/h5,11H,1-4H3
InChIKeyUSINWURDDHFDMP-UHFFFAOYSA-N
XLogP-0.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(+-)-Citramalic acid
CID 1081
Citramalic acid, (-)-
CID 439766
Citramalic acid, (+)-
CID 441696
Diisoamyl Malate
CID 10308226
1,4-Dimethyl 2-hydroxy-2-methylbutanedioate
CID 519625
2-Hydroxy-2,3-dimethylbutanedioic acid
CID 392323
(2R,3S)-2,3-Dimethylmalate
CID 25200436
Diisoamyl tartrate
CID 220771
2,3-Dihydroxy-2,3-dimethylbutanedioic acid
CID 5255085
(2R,3S)-2,3-dimethylmalate(2-)
CID 21145051
diethyl (2R,3R)-2-methyl-3-hydroxysuccinate
CID 440395
(2R,3S)-2,3-dimethylmalic acid
CID 5280615

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-2,3-dimethylbutanedioate?
The IUPAC name of dimethyl 2-hydroxy-2,3-dimethylbutanedioate (CID 539495) is dimethyl 2-hydroxy-2,3-dimethylbutanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-2,3-dimethylbutanedioate?
The canonical SMILES for dimethyl 2-hydroxy-2,3-dimethylbutanedioate is COC(=O)C(C)C(C)(O)C(=O)OC.
What is the InChIKey of dimethyl 2-hydroxy-2,3-dimethylbutanedioate?
The InChIKey is USINWURDDHFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-5(6(9)12-3)8(2,11)7(10)13-4/h5,11H,1-4H3.
What are the key properties of dimethyl 2-hydroxy-2,3-dimethylbutanedioate?
dimethyl 2-hydroxy-2,3-dimethylbutanedioate has a molecular weight of 190.19 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-2,3-dimethylbutanedioate is sourced from PubChem (CID 539495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).