3-Methoxy-2-acetyl-2-cyclopenten-1-one

C8H10O3 — CID 129878541

IUPAC2-acetyl-3-methoxycyclopent-2-en-1-one
SMILESCC(=O)C1=C(CCC1=O)OC
InChIInChI=1S/C8H10O3/c1-5(9)8-6(10)3-4-7(8)11-2/h3-4H2,1-2H3
InChIKeyPVRIRAUEOYOUCO-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.10
Rot. Bonds2

About 3-Methoxy-2-acetyl-2-cyclopenten-1-one

3-Methoxy-2-acetyl-2-cyclopenten-1-one (PubChem CID 129878541) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-acetyl-3-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3-Methoxy-2-acetyl-2-cyclopenten-1-one
PubChem CID129878541
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-acetyl-3-methoxycyclopent-2-en-1-one
SMILESCC(=O)C1=C(CCC1=O)OC
InChIInChI=1S/C8H10O3/c1-5(9)8-6(10)3-4-7(8)11-2/h3-4H2,1-2H3
InChIKeyPVRIRAUEOYOUCO-UHFFFAOYSA-N
XLogP0.10
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity238

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-Methoxy-2-acetyl-2-cyclopenten-1-one?
The IUPAC name of 3-Methoxy-2-acetyl-2-cyclopenten-1-one (CID 129878541) is 2-acetyl-3-methoxycyclopent-2-en-1-one.
What is the SMILES notation for 3-Methoxy-2-acetyl-2-cyclopenten-1-one?
The canonical SMILES for 3-Methoxy-2-acetyl-2-cyclopenten-1-one is CC(=O)C1=C(CCC1=O)OC.
What is the InChIKey of 3-Methoxy-2-acetyl-2-cyclopenten-1-one?
The InChIKey is PVRIRAUEOYOUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(9)8-6(10)3-4-7(8)11-2/h3-4H2,1-2H3.
What are the key properties of 3-Methoxy-2-acetyl-2-cyclopenten-1-one?
3-Methoxy-2-acetyl-2-cyclopenten-1-one has a molecular weight of 154.16 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methoxy-2-acetyl-2-cyclopenten-1-one is sourced from PubChem (CID 129878541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).