4,4-dimethoxycyclopent-2-en-1-one

C7H10O3 — CID 101202243

IUPAC4,4-dimethoxycyclopent-2-en-1-one
SMILESCOC1(OC)C=CC(=O)C1
InChIInChI=1S/C7H10O3/c1-9-7(10-2)4-3-6(8)5-7/h3-4H,5H2,1-2H3
InChIKeyVVJYBPXQIOZMHF-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.50
Rot. Bonds2

About 4,4-dimethoxycyclopent-2-en-1-one

4,4-dimethoxycyclopent-2-en-1-one (PubChem CID 101202243) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4,4-dimethoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxycyclopent-2-en-1-one
PubChem CID101202243
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4,4-dimethoxycyclopent-2-en-1-one
SMILESCOC1(OC)C=CC(=O)C1
InChIInChI=1S/C7H10O3/c1-9-7(10-2)4-3-6(8)5-7/h3-4H,5H2,1-2H3
InChIKeyVVJYBPXQIOZMHF-UHFFFAOYSA-N
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxycyclopent-2-en-1-one?
The IUPAC name of 4,4-dimethoxycyclopent-2-en-1-one (CID 101202243) is 4,4-dimethoxycyclopent-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxycyclopent-2-en-1-one?
The canonical SMILES for 4,4-dimethoxycyclopent-2-en-1-one is COC1(OC)C=CC(=O)C1.
What is the InChIKey of 4,4-dimethoxycyclopent-2-en-1-one?
The InChIKey is VVJYBPXQIOZMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-9-7(10-2)4-3-6(8)5-7/h3-4H,5H2,1-2H3.
What are the key properties of 4,4-dimethoxycyclopent-2-en-1-one?
4,4-dimethoxycyclopent-2-en-1-one has a molecular weight of 142.15 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxycyclopent-2-en-1-one is sourced from PubChem (CID 101202243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).