tert-butyl 2,2-dideuterio-4-oxobutanoate

C8H14O3 — CID 118260318

IUPACtert-butyl 2,2-dideuterio-4-oxobutanoate
SMILES[2H]C([2H])(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14O3/c1-8(2,3)11-7(10)5-4-6-9/h6H,4-5H2,1-3H3/i5D2
InChIKeySFFKUZPNDPDSSE-BFWBPSQCSA-N
MW160.21 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl 2,2-dideuterio-4-oxobutanoate

tert-butyl 2,2-dideuterio-4-oxobutanoate (PubChem CID 118260318) has the molecular formula C8H14O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is tert-butyl 2,2-dideuterio-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dideuterio-4-oxobutanoate
PubChem CID118260318
Molecular FormulaC8H14O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Nametert-butyl 2,2-dideuterio-4-oxobutanoate
SMILES[2H]C([2H])(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14O3/c1-8(2,3)11-7(10)5-4-6-9/h6H,4-5H2,1-3H3/i5D2
InChIKeySFFKUZPNDPDSSE-BFWBPSQCSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
tert-butyl 2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]acetate
CID 170899127
tert-butyl 2-formamidoacetate
CID 11469223
tert-butyl 2-(2-oxoethoxy)acetate
CID 170899308
tert-butyl (6R)-6-methyl-9-oxononanoate
CID 10490374
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate
CID 91065350
dipotassium;tert-butyl 2,2-dideuterio-4-hydroxybutanoate;tert-butyl 4-hydroxybutanoate;hydride;oxido formate
CID 162237724
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
tert-butyl hex-4-enoate
CID 86102608
tert-butyl 2-(pent-4-enylamino)acetate
CID 86171439
tert-butyl propanoate;hydrobromide
CID 172778720
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dideuterio-4-oxobutanoate?
The IUPAC name of tert-butyl 2,2-dideuterio-4-oxobutanoate (CID 118260318) is tert-butyl 2,2-dideuterio-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2,2-dideuterio-4-oxobutanoate?
The canonical SMILES for tert-butyl 2,2-dideuterio-4-oxobutanoate is [2H]C([2H])(CC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dideuterio-4-oxobutanoate?
The InChIKey is SFFKUZPNDPDSSE-BFWBPSQCSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2,3)11-7(10)5-4-6-9/h6H,4-5H2,1-3H3/i5D2.
What are the key properties of tert-butyl 2,2-dideuterio-4-oxobutanoate?
tert-butyl 2,2-dideuterio-4-oxobutanoate has a molecular weight of 160.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dideuterio-4-oxobutanoate is sourced from PubChem (CID 118260318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).