benzyl 4,4,4-trideuterio-3-oxobutanoate

C11H12O3 — CID 172839141

IUPACbenzyl 4,4,4-trideuterio-3-oxobutanoate
SMILES[2H]C([2H])([2H])C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/i1D3
InChIKeyWOFAGNLBCJWEOE-FIBGUPNXSA-N
MW195.23 g/mol
LogP1.71
Rot. Bonds5

About benzyl 4,4,4-trideuterio-3-oxobutanoate

benzyl 4,4,4-trideuterio-3-oxobutanoate (PubChem CID 172839141) has the molecular formula C11H12O3 and a molecular weight of 195.23 g/mol. Its IUPAC name is benzyl 4,4,4-trideuterio-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4,4,4-trideuterio-3-oxobutanoate
PubChem CID172839141
Molecular FormulaC11H12O3
Molecular Weight195.23 g/mol
Exact Mass195.10
IUPAC Namebenzyl 4,4,4-trideuterio-3-oxobutanoate
SMILES[2H]C([2H])([2H])C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/i1D3
InChIKeyWOFAGNLBCJWEOE-FIBGUPNXSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-oxobutanoate;2-methylpentane
CID 174912081
benzyl 3,4-dimethylhexanoate
CID 123356915
3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid
CID 10106053
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-aminoacetate
CID 122130027
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-aminopentanoate
CID 89472657
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
benzyl 2-chloroacetate
CID 8786
benzyl 2-aminoacetate;hydrochloride
CID 11701227

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4,4-trideuterio-3-oxobutanoate?
The IUPAC name of benzyl 4,4,4-trideuterio-3-oxobutanoate (CID 172839141) is benzyl 4,4,4-trideuterio-3-oxobutanoate.
What is the SMILES notation for benzyl 4,4,4-trideuterio-3-oxobutanoate?
The canonical SMILES for benzyl 4,4,4-trideuterio-3-oxobutanoate is [2H]C([2H])([2H])C(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4,4,4-trideuterio-3-oxobutanoate?
The InChIKey is WOFAGNLBCJWEOE-FIBGUPNXSA-N. The full InChI is InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/i1D3.
What are the key properties of benzyl 4,4,4-trideuterio-3-oxobutanoate?
benzyl 4,4,4-trideuterio-3-oxobutanoate has a molecular weight of 195.23 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4,4-trideuterio-3-oxobutanoate is sourced from PubChem (CID 172839141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).