2-(hydroxymethylidene)cyclopentan-1-one

C6H8O2 — CID 1382066

IUPAC2-(hydroxymethylidene)cyclopentan-1-one
SMILESO=C1CCCC1=CO
InChIInChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h4,7H,1-3H2
InChIKeyMXCSXWALDJMRRK-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.18
Rot. Bonds

About 2-(hydroxymethylidene)cyclopentan-1-one

2-(hydroxymethylidene)cyclopentan-1-one (PubChem CID 1382066) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-(hydroxymethylidene)cyclopentan-1-one.

Molecular Properties

Compound Name2-(hydroxymethylidene)cyclopentan-1-one
PubChem CID1382066
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-(hydroxymethylidene)cyclopentan-1-one
SMILESO=C1CCCC1=CO
InChIInChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h4,7H,1-3H2
InChIKeyMXCSXWALDJMRRK-UHFFFAOYSA-N
XLogP1.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(hydroxymethylidene)cyclopentan-1-one?
The IUPAC name of 2-(hydroxymethylidene)cyclopentan-1-one (CID 1382066) is 2-(hydroxymethylidene)cyclopentan-1-one.
What is the SMILES notation for 2-(hydroxymethylidene)cyclopentan-1-one?
The canonical SMILES for 2-(hydroxymethylidene)cyclopentan-1-one is O=C1CCCC1=CO.
What is the InChIKey of 2-(hydroxymethylidene)cyclopentan-1-one?
The InChIKey is MXCSXWALDJMRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h4,7H,1-3H2.
What are the key properties of 2-(hydroxymethylidene)cyclopentan-1-one?
2-(hydroxymethylidene)cyclopentan-1-one has a molecular weight of 112.13 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)cyclopentan-1-one is sourced from PubChem (CID 1382066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).