2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one

C9H10O3 — CID 90896560

IUPAC2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one
SMILESO=C=CCC1C=CC(O)C(=O)C1
InChIInChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1,3-4,7-8,11H,2,6H2
InChIKeyAAUJJTIJFXBIJO-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.27
Rot. Bonds2

About 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one

2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one (PubChem CID 90896560) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one
PubChem CID90896560
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one
SMILESO=C=CCC1C=CC(O)C(=O)C1
InChIInChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1,3-4,7-8,11H,2,6H2
InChIKeyAAUJJTIJFXBIJO-UHFFFAOYSA-N
XLogP0.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one?
The IUPAC name of 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one (CID 90896560) is 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one.
What is the SMILES notation for 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one?
The canonical SMILES for 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one is O=C=CCC1C=CC(O)C(=O)C1.
What is the InChIKey of 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one?
The InChIKey is AAUJJTIJFXBIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1,3-4,7-8,11H,2,6H2.
What are the key properties of 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one?
2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one has a molecular weight of 166.18 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3-oxoprop-2-enyl)cyclohex-3-en-1-one is sourced from PubChem (CID 90896560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).