1,5-dihydroxypenta-1,4-dien-3-one

C5H6O3 — CID 86216687

IUPAC1,5-dihydroxypenta-1,4-dien-3-one
SMILESO=C(C=CO)C=CO
InChIInChI=1S/C5H6O3/c6-3-1-5(8)2-4-7/h1-4,6-7H
InChIKeyXIYFTKXPNAEZJA-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.70
Rot. Bonds2

About 1,5-dihydroxypenta-1,4-dien-3-one

1,5-dihydroxypenta-1,4-dien-3-one (PubChem CID 86216687) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 1,5-dihydroxypenta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-dihydroxypenta-1,4-dien-3-one
PubChem CID86216687
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name1,5-dihydroxypenta-1,4-dien-3-one
SMILESO=C(C=CO)C=CO
InChIInChI=1S/C5H6O3/c6-3-1-5(8)2-4-7/h1-4,6-7H
InChIKeyXIYFTKXPNAEZJA-UHFFFAOYSA-N
XLogP0.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxypenta-1,4-dien-3-one?
The IUPAC name of 1,5-dihydroxypenta-1,4-dien-3-one (CID 86216687) is 1,5-dihydroxypenta-1,4-dien-3-one.
What is the SMILES notation for 1,5-dihydroxypenta-1,4-dien-3-one?
The canonical SMILES for 1,5-dihydroxypenta-1,4-dien-3-one is O=C(C=CO)C=CO.
What is the InChIKey of 1,5-dihydroxypenta-1,4-dien-3-one?
The InChIKey is XIYFTKXPNAEZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c6-3-1-5(8)2-4-7/h1-4,6-7H.
What are the key properties of 1,5-dihydroxypenta-1,4-dien-3-one?
1,5-dihydroxypenta-1,4-dien-3-one has a molecular weight of 114.10 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxypenta-1,4-dien-3-one is sourced from PubChem (CID 86216687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).