deuterio 3,3-dimethyl-2-oxobutanoate

C6H10O3 — CID 141267016

IUPACdeuterio 3,3-dimethyl-2-oxobutanoate
SMILES[2H]OC(=O)C(=O)C(C)(C)C
InChIInChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)/i/hD
InChIKeyIAWVHZJZHDSEOC-DYCDLGHISA-N
MW131.15 g/mol
LogP0.69
Rot. Bonds1

About deuterio 3,3-dimethyl-2-oxobutanoate

deuterio 3,3-dimethyl-2-oxobutanoate (PubChem CID 141267016) has the molecular formula C6H10O3 and a molecular weight of 131.15 g/mol. Its IUPAC name is deuterio 3,3-dimethyl-2-oxobutanoate.

Molecular Properties

Compound Namedeuterio 3,3-dimethyl-2-oxobutanoate
PubChem CID141267016
Molecular FormulaC6H10O3
Molecular Weight131.15 g/mol
Exact Mass131.07
IUPAC Namedeuterio 3,3-dimethyl-2-oxobutanoate
SMILES[2H]OC(=O)C(=O)C(C)(C)C
InChIInChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)/i/hD
InChIKeyIAWVHZJZHDSEOC-DYCDLGHISA-N
XLogP0.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.15
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze deuterio 3,3-dimethyl-2-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one
CID 88519629
2,2-dimethyl-4-sulfanylidenepentan-3-one
CID 173024568
formyl 3,3-dimethyl-2-oxobutanoate
CID 54287914
deuterio 2-methylprop-2-enoate;ethane
CID 174392552
3,3-dimethyl-2-oxobutanethioamide
CID 55281964
calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride
CID 173290664
2,2-dimethylpropanoic acid
CID 87781698
CID 134902505
CID 134902505
methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162
CID 87878530
CID 87878530
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007

Frequently Asked Questions

What is the IUPAC name of deuterio 3,3-dimethyl-2-oxobutanoate?
The IUPAC name of deuterio 3,3-dimethyl-2-oxobutanoate (CID 141267016) is deuterio 3,3-dimethyl-2-oxobutanoate.
What is the SMILES notation for deuterio 3,3-dimethyl-2-oxobutanoate?
The canonical SMILES for deuterio 3,3-dimethyl-2-oxobutanoate is [2H]OC(=O)C(=O)C(C)(C)C.
What is the InChIKey of deuterio 3,3-dimethyl-2-oxobutanoate?
The InChIKey is IAWVHZJZHDSEOC-DYCDLGHISA-N. The full InChI is InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)/i/hD.
What are the key properties of deuterio 3,3-dimethyl-2-oxobutanoate?
deuterio 3,3-dimethyl-2-oxobutanoate has a molecular weight of 131.15 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 3,3-dimethyl-2-oxobutanoate is sourced from PubChem (CID 141267016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).