formyl 2-oxopropanoate

C4H4O4 — CID 57478633

IUPACformyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC=O
InChIInChI=1S/C4H4O4/c1-3(6)4(7)8-2-5/h2H,1H3
InChIKeyRULCSXTUAHNYHJ-UHFFFAOYSA-N
MW116.07 g/mol
LogP-0.73
Rot. Bonds2

About formyl 2-oxopropanoate

formyl 2-oxopropanoate (PubChem CID 57478633) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is formyl 2-oxopropanoate.

Molecular Properties

Compound Nameformyl 2-oxopropanoate
PubChem CID57478633
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Nameformyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC=O
InChIInChI=1S/C4H4O4/c1-3(6)4(7)8-2-5/h2H,1H3
InChIKeyRULCSXTUAHNYHJ-UHFFFAOYSA-N
XLogP-0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formyl acetate;trihydrate
CID 174475141
azane;formyl acetate
CID 87373456
3-oxobut-1-enyl 2-oxopropanoate
CID 166771379
formyl 3,3-dimethyl-2-oxobutanoate
CID 54287914
calcium;sodium;formyl acetate;hydride
CID 173454549
oxaldehydoyl 2-oxopropanoate
CID 54511142
2-oxoethyl 2-oxopropanoate
CID 87383810
formyl 2-ethyl-3-methylhexa-2,4-dienoate
CID 123659595
formyloxycarbonyl-λ2-plumbane
CID 173056435
acetonitrile;azane;formyl acetate
CID 174795258
diformyl pentanedioate
CID 57199083
ethane;methyl 2-oxopropanoate
CID 142946473

Frequently Asked Questions

What is the IUPAC name of formyl 2-oxopropanoate?
The IUPAC name of formyl 2-oxopropanoate (CID 57478633) is formyl 2-oxopropanoate.
What is the SMILES notation for formyl 2-oxopropanoate?
The canonical SMILES for formyl 2-oxopropanoate is CC(=O)C(=O)OC=O.
What is the InChIKey of formyl 2-oxopropanoate?
The InChIKey is RULCSXTUAHNYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4/c1-3(6)4(7)8-2-5/h2H,1H3.
What are the key properties of formyl 2-oxopropanoate?
formyl 2-oxopropanoate has a molecular weight of 116.07 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-oxopropanoate is sourced from PubChem (CID 57478633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).