methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate

C6H10O3 — CID 10942471

IUPACmethyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate
SMILES[2H]C([2H])([2H])C(C)C(=O)C(=O)OC
InChIInChI=1S/C6H10O3/c1-4(2)5(7)6(8)9-3/h4H,1-3H3/i1D3
InChIKeyNKWVBPZZQFOVCE-FIBGUPNXSA-N
MW133.16 g/mol
LogP0.38
Rot. Bonds3

About methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate

methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate (PubChem CID 10942471) has the molecular formula C6H10O3 and a molecular weight of 133.16 g/mol. Its IUPAC name is methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate
PubChem CID10942471
Molecular FormulaC6H10O3
Molecular Weight133.16 g/mol
Exact Mass133.08
IUPAC Namemethyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate
SMILES[2H]C([2H])([2H])C(C)C(=O)C(=O)OC
InChIInChI=1S/C6H10O3/c1-4(2)5(7)6(8)9-3/h4H,1-3H3/i1D3
InChIKeyNKWVBPZZQFOVCE-FIBGUPNXSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.16
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
dimethyl oxalate
CID 11120
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 3-methyl-2-methylidenebutanoate
CID 534902
5-methoxy-3-methyl-4,5-dioxopentanoic acid
CID 87149021
methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
CID 115353612
methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate
CID 115353614
1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate
CID 174942063
methyl (E)-2,3,4-trimethylpent-2-enoate
CID 122645067
methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
CID 168980029
dimethyl oxalate;hydrochloride
CID 172754902
methyl (3S)-3,4-dihydroxy-2-oxobutanoate
CID 54573804

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate?
The IUPAC name of methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate (CID 10942471) is methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate.
What is the SMILES notation for methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate?
The canonical SMILES for methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate is [2H]C([2H])([2H])C(C)C(=O)C(=O)OC.
What is the InChIKey of methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate?
The InChIKey is NKWVBPZZQFOVCE-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H10O3/c1-4(2)5(7)6(8)9-3/h4H,1-3H3/i1D3.
What are the key properties of methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate?
methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate has a molecular weight of 133.16 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate is sourced from PubChem (CID 10942471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).