1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate

C7H12O3 — CID 71749587

IUPAC1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
SMILES[2H]C([2H])([2H])C([2H])(OC(=O)CC(C)=O)C([2H])([2H])[2H]
InChIInChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3/i1D3,2D3,5D
InChIKeyGVIIRWAJDFKJMJ-TXVPSQRDSA-N
MW151.21 g/mol
LogP0.92
Rot. Bonds5

About 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate

1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate (PubChem CID 71749587) has the molecular formula C7H12O3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
PubChem CID71749587
Molecular FormulaC7H12O3
Molecular Weight151.21 g/mol
Exact Mass151.12
IUPAC Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
SMILES[2H]C([2H])([2H])C([2H])(OC(=O)CC(C)=O)C([2H])([2H])[2H]
InChIInChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3/i1D3,2D3,5D
InChIKeyGVIIRWAJDFKJMJ-TXVPSQRDSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-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-silylethyl 3-oxobutanoate
CID 175146910
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
1-fluoropropyl 3-oxobutanoate
CID 172685853
3-oxobutanoyl 3-oxobutanoate
CID 18751461
1-hydroxybutyl 3-oxobutanoate
CID 19891073
CID 172760784
CID 172760784
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
[di(propan-2-yl)amino] 3-oxobutanoate
CID 88802858
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
[(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate
CID 87546078
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate?
The IUPAC name of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate (CID 71749587) is 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate.
What is the SMILES notation for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate?
The canonical SMILES for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate is [2H]C([2H])([2H])C([2H])(OC(=O)CC(C)=O)C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate?
The InChIKey is GVIIRWAJDFKJMJ-TXVPSQRDSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3/i1D3,2D3,5D.
What are the key properties of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate?
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate has a molecular weight of 151.21 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate is sourced from PubChem (CID 71749587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).