dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate

C9H16O5 — CID 11390086

IUPACdimethyl 2-hydroxy-2,3,3-trimethylbutanedioate
SMILESCOC(=O)C(C)(C)C(C)(O)C(=O)OC
InChIInChI=1S/C9H16O5/c1-8(2,6(10)13-4)9(3,12)7(11)14-5/h12H,1-5H3
InChIKeyKHWYYVHRKUZQEP-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.11
Rot. Bonds3

About dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate

dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate (PubChem CID 11390086) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-2,3,3-trimethylbutanedioate
PubChem CID11390086
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namedimethyl 2-hydroxy-2,3,3-trimethylbutanedioate
SMILESCOC(=O)C(C)(C)C(C)(O)C(=O)OC
InChIInChI=1S/C9H16O5/c1-8(2,6(10)13-4)9(3,12)7(11)14-5/h12H,1-5H3
InChIKeyKHWYYVHRKUZQEP-UHFFFAOYSA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-acetamido-2,2,3-trimethylbutanoate
CID 21299733
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477
methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
methyl (4R)-4-deuterio-4-methoxy-2,2,3,3-tetramethylbutanoate
CID 118260295
methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate
CID 87287756
methyl 2-methyl-2-((111C)methylamino)propanoate
CID 10534687
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
CID 139054712
methyl 2-methyl-2-(sulfanylamino)propanoate
CID 59695497

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate?
The IUPAC name of dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate (CID 11390086) is dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate?
The canonical SMILES for dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate is COC(=O)C(C)(C)C(C)(O)C(=O)OC.
What is the InChIKey of dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate?
The InChIKey is KHWYYVHRKUZQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-8(2,6(10)13-4)9(3,12)7(11)14-5/h12H,1-5H3.
What are the key properties of dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate?
dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate is sourced from PubChem (CID 11390086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).