3-methylselanyl-2-oxopropanoic acid

C4H6O3Se — CID 53297415

IUPAC3-methylselanyl-2-oxopropanoic acid
SMILESC[Se]CC(=O)C(=O)O
InChIInChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKeyKCHPIRYOQIGZLW-UHFFFAOYSA-N
MW181.05 g/mol
LogP-0.19
Rot. Bonds3

About 3-methylselanyl-2-oxopropanoic acid

3-methylselanyl-2-oxopropanoic acid (PubChem CID 53297415) has the molecular formula C4H6O3Se and a molecular weight of 181.05 g/mol. Its IUPAC name is 3-methylselanyl-2-oxopropanoic acid.

Molecular Properties

Compound Name3-methylselanyl-2-oxopropanoic acid
PubChem CID53297415
Molecular FormulaC4H6O3Se
Molecular Weight181.05 g/mol
Exact Mass181.95
IUPAC Name3-methylselanyl-2-oxopropanoic acid
SMILESC[Se]CC(=O)C(=O)O
InChIInChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKeyKCHPIRYOQIGZLW-UHFFFAOYSA-N
XLogP-0.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.05
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oxobutanoic acid;hydrate
CID 87187128
3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid
CID 87229171
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2-oxopentanoic acid;dihydrochloride
CID 143025577
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;iridium
CID 87676479
CID 87196635
CID 87196635
5-dimethylstannyl-2,4-dioxopentanoic acid
CID 173195756
CID 158744301
CID 158744301
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
formic acid;2-oxobutanoic acid
CID 121364705

Frequently Asked Questions

What is the IUPAC name of 3-methylselanyl-2-oxopropanoic acid?
The IUPAC name of 3-methylselanyl-2-oxopropanoic acid (CID 53297415) is 3-methylselanyl-2-oxopropanoic acid.
What is the SMILES notation for 3-methylselanyl-2-oxopropanoic acid?
The canonical SMILES for 3-methylselanyl-2-oxopropanoic acid is C[Se]CC(=O)C(=O)O.
What is the InChIKey of 3-methylselanyl-2-oxopropanoic acid?
The InChIKey is KCHPIRYOQIGZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7).
What are the key properties of 3-methylselanyl-2-oxopropanoic acid?
3-methylselanyl-2-oxopropanoic acid has a molecular weight of 181.05 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylselanyl-2-oxopropanoic acid is sourced from PubChem (CID 53297415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).