3-(hydroxymethylidene)pentane-2,4-dione

C6H8O3 — CID 3271369

IUPAC3-(hydroxymethylidene)pentane-2,4-dione
SMILESCC(=O)C(=CO)C(C)=O
InChIInChI=1S/C6H8O3/c1-4(8)6(3-7)5(2)9/h3,7H,1-2H3
InChIKeyFIUGGOBVJVFFCJ-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.61
Rot. Bonds2

About 3-(hydroxymethylidene)pentane-2,4-dione

3-(hydroxymethylidene)pentane-2,4-dione (PubChem CID 3271369) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-(hydroxymethylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(hydroxymethylidene)pentane-2,4-dione
PubChem CID3271369
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-(hydroxymethylidene)pentane-2,4-dione
SMILESCC(=O)C(=CO)C(C)=O
InChIInChI=1S/C6H8O3/c1-4(8)6(3-7)5(2)9/h3,7H,1-2H3
InChIKeyFIUGGOBVJVFFCJ-UHFFFAOYSA-N
XLogP0.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethylidene)pentane-2,4-dione?
The IUPAC name of 3-(hydroxymethylidene)pentane-2,4-dione (CID 3271369) is 3-(hydroxymethylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(hydroxymethylidene)pentane-2,4-dione?
The canonical SMILES for 3-(hydroxymethylidene)pentane-2,4-dione is CC(=O)C(=CO)C(C)=O.
What is the InChIKey of 3-(hydroxymethylidene)pentane-2,4-dione?
The InChIKey is FIUGGOBVJVFFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4(8)6(3-7)5(2)9/h3,7H,1-2H3.
What are the key properties of 3-(hydroxymethylidene)pentane-2,4-dione?
3-(hydroxymethylidene)pentane-2,4-dione has a molecular weight of 128.13 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethylidene)pentane-2,4-dione is sourced from PubChem (CID 3271369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).