4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one

C8H12O4 — CID 71399306

IUPAC4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
SMILESCOC1(OC)C(=O)C=C(C)C1O
InChIInChI=1S/C8H12O4/c1-5-4-6(9)8(11-2,12-3)7(5)10/h4,7,10H,1-3H3
InChIKeyQGJGHTMBOVPHMT-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds2

About 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one

4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one (PubChem CID 71399306) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
PubChem CID71399306
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
SMILESCOC1(OC)C(=O)C=C(C)C1O
InChIInChI=1S/C8H12O4/c1-5-4-6(9)8(11-2,12-3)7(5)10/h4,7,10H,1-3H3
InChIKeyQGJGHTMBOVPHMT-UHFFFAOYSA-N
XLogP-0.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one (CID 71399306) is 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one is COC1(OC)C(=O)C=C(C)C1O.
What is the InChIKey of 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one?
The InChIKey is QGJGHTMBOVPHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-4-6(9)8(11-2,12-3)7(5)10/h4,7,10H,1-3H3.
What are the key properties of 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one?
4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 71399306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).