penta-1,4-diene-1,3-dione

C5H4O2 — CID 91576490

IUPACpenta-1,4-diene-1,3-dione
SMILESC=CC(=O)C=C=O
InChIInChI=1S/C5H4O2/c1-2-5(7)3-4-6/h2-3H,1H2
InChIKeyHKZHDGXVXHZVBR-UHFFFAOYSA-N
MW96.08 g/mol
LogP0.13
Rot. Bonds2

About penta-1,4-diene-1,3-dione

penta-1,4-diene-1,3-dione (PubChem CID 91576490) has the molecular formula C5H4O2 and a molecular weight of 96.08 g/mol. Its IUPAC name is penta-1,4-diene-1,3-dione.

Molecular Properties

Compound Namepenta-1,4-diene-1,3-dione
PubChem CID91576490
Molecular FormulaC5H4O2
Molecular Weight96.08 g/mol
Exact Mass96.02
IUPAC Namepenta-1,4-diene-1,3-dione
SMILESC=CC(=O)C=C=O
InChIInChI=1S/C5H4O2/c1-2-5(7)3-4-6/h2-3H,1H2
InChIKeyHKZHDGXVXHZVBR-UHFFFAOYSA-N
XLogP0.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.08
LogP ≤ 50.13
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 penta-1,4-diene-1,3-dione?
The IUPAC name of penta-1,4-diene-1,3-dione (CID 91576490) is penta-1,4-diene-1,3-dione.
What is the SMILES notation for penta-1,4-diene-1,3-dione?
The canonical SMILES for penta-1,4-diene-1,3-dione is C=CC(=O)C=C=O.
What is the InChIKey of penta-1,4-diene-1,3-dione?
The InChIKey is HKZHDGXVXHZVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2/c1-2-5(7)3-4-6/h2-3H,1H2.
What are the key properties of penta-1,4-diene-1,3-dione?
penta-1,4-diene-1,3-dione has a molecular weight of 96.08 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-diene-1,3-dione is sourced from PubChem (CID 91576490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).