2,5-dihydroxy-3-methylcyclopent-3-en-1-one

C6H8O3 — CID 15559986

IUPAC2,5-dihydroxy-3-methylcyclopent-3-en-1-one
SMILESCC1=CC(O)C(=O)C1O
InChIInChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,4-5,7-8H,1H3
InChIKeyRTBYLEUQUZHELM-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.76
Rot. Bonds

About 2,5-dihydroxy-3-methylcyclopent-3-en-1-one

2,5-dihydroxy-3-methylcyclopent-3-en-1-one (PubChem CID 15559986) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2,5-dihydroxy-3-methylcyclopent-3-en-1-one.

Molecular Properties

Compound Name2,5-dihydroxy-3-methylcyclopent-3-en-1-one
PubChem CID15559986
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2,5-dihydroxy-3-methylcyclopent-3-en-1-one
SMILESCC1=CC(O)C(=O)C1O
InChIInChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,4-5,7-8H,1H3
InChIKeyRTBYLEUQUZHELM-UHFFFAOYSA-N
XLogP-0.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-methylcyclopent-3-en-1-one?
The IUPAC name of 2,5-dihydroxy-3-methylcyclopent-3-en-1-one (CID 15559986) is 2,5-dihydroxy-3-methylcyclopent-3-en-1-one.
What is the SMILES notation for 2,5-dihydroxy-3-methylcyclopent-3-en-1-one?
The canonical SMILES for 2,5-dihydroxy-3-methylcyclopent-3-en-1-one is CC1=CC(O)C(=O)C1O.
What is the InChIKey of 2,5-dihydroxy-3-methylcyclopent-3-en-1-one?
The InChIKey is RTBYLEUQUZHELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,4-5,7-8H,1H3.
What are the key properties of 2,5-dihydroxy-3-methylcyclopent-3-en-1-one?
2,5-dihydroxy-3-methylcyclopent-3-en-1-one has a molecular weight of 128.13 g/mol, XLogP of -0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-methylcyclopent-3-en-1-one is sourced from PubChem (CID 15559986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).