but-1-ene-1,3-dione

C4H4O2 — CID 12642904

IUPACbut-1-ene-1,3-dione
SMILESCC(=O)C=C=O
InChIInChI=1S/C4H4O2/c1-4(6)2-3-5/h2H,1H3
InChIKeyBWRFQFVRMJWEQW-UHFFFAOYSA-N
MW84.07 g/mol
LogP-0.04
Rot. Bonds1

About but-1-ene-1,3-dione

but-1-ene-1,3-dione (PubChem CID 12642904) has the molecular formula C4H4O2 and a molecular weight of 84.07 g/mol. Its IUPAC name is but-1-ene-1,3-dione.

Molecular Properties

Compound Namebut-1-ene-1,3-dione
PubChem CID12642904
Molecular FormulaC4H4O2
Molecular Weight84.07 g/mol
Exact Mass84.02
IUPAC Namebut-1-ene-1,3-dione
SMILESCC(=O)C=C=O
InChIInChI=1S/C4H4O2/c1-4(6)2-3-5/h2H,1H3
InChIKeyBWRFQFVRMJWEQW-UHFFFAOYSA-N
XLogP-0.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.07
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene-1,3-dione?
The IUPAC name of but-1-ene-1,3-dione (CID 12642904) is but-1-ene-1,3-dione.
What is the SMILES notation for but-1-ene-1,3-dione?
The canonical SMILES for but-1-ene-1,3-dione is CC(=O)C=C=O.
What is the InChIKey of but-1-ene-1,3-dione?
The InChIKey is BWRFQFVRMJWEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2/c1-4(6)2-3-5/h2H,1H3.
What are the key properties of but-1-ene-1,3-dione?
but-1-ene-1,3-dione has a molecular weight of 84.07 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene-1,3-dione is sourced from PubChem (CID 12642904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).