2-(hydroxymethylidene)cyclopentane-1,3-dione

C6H6O3 — CID 22096008

IUPAC2-(hydroxymethylidene)cyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1=CO
InChIInChI=1S/C6H6O3/c7-3-4-5(8)1-2-6(4)9/h3,7H,1-2H2
InChIKeyJIJFZDYLAGDDPN-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.36
Rot. Bonds

About 2-(hydroxymethylidene)cyclopentane-1,3-dione

2-(hydroxymethylidene)cyclopentane-1,3-dione (PubChem CID 22096008) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 2-(hydroxymethylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(hydroxymethylidene)cyclopentane-1,3-dione
PubChem CID22096008
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name2-(hydroxymethylidene)cyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1=CO
InChIInChI=1S/C6H6O3/c7-3-4-5(8)1-2-6(4)9/h3,7H,1-2H2
InChIKeyJIJFZDYLAGDDPN-UHFFFAOYSA-N
XLogP0.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.36
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': '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 2-(hydroxymethylidene)cyclopentane-1,3-dione?
The IUPAC name of 2-(hydroxymethylidene)cyclopentane-1,3-dione (CID 22096008) is 2-(hydroxymethylidene)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(hydroxymethylidene)cyclopentane-1,3-dione?
The canonical SMILES for 2-(hydroxymethylidene)cyclopentane-1,3-dione is O=C1CCC(=O)C1=CO.
What is the InChIKey of 2-(hydroxymethylidene)cyclopentane-1,3-dione?
The InChIKey is JIJFZDYLAGDDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-3-4-5(8)1-2-6(4)9/h3,7H,1-2H2.
What are the key properties of 2-(hydroxymethylidene)cyclopentane-1,3-dione?
2-(hydroxymethylidene)cyclopentane-1,3-dione has a molecular weight of 126.11 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 22096008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).