5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one

C10H14O2 — CID 57034686

IUPAC5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one
SMILESC=CC(C)C1C=CC(C)(O)C1=O
InChIInChI=1S/C10H14O2/c1-4-7(2)8-5-6-10(3,12)9(8)11/h4-8,12H,1H2,2-3H3
InChIKeyLXBJFXFHDQRTKU-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.31
Rot. Bonds2

About 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one

5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one (PubChem CID 57034686) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one.

Molecular Properties

Compound Name5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one
PubChem CID57034686
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one
SMILESC=CC(C)C1C=CC(C)(O)C1=O
InChIInChI=1S/C10H14O2/c1-4-7(2)8-5-6-10(3,12)9(8)11/h4-8,12H,1H2,2-3H3
InChIKeyLXBJFXFHDQRTKU-UHFFFAOYSA-N
XLogP1.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67682803
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CID 68947962
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CID 70478909
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CID 77335775
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Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one?
The IUPAC name of 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one (CID 57034686) is 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one.
What is the SMILES notation for 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one?
The canonical SMILES for 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one is C=CC(C)C1C=CC(C)(O)C1=O.
What is the InChIKey of 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one?
The InChIKey is LXBJFXFHDQRTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-7(2)8-5-6-10(3,12)9(8)11/h4-8,12H,1H2,2-3H3.
What are the key properties of 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one?
5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-2-hydroxy-2-methylcyclopent-3-en-1-one is sourced from PubChem (CID 57034686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).