2-(methoxymethylidene)cyclopent-4-ene-1,3-dione

C7H6O3 — CID 90881508

IUPAC2-(methoxymethylidene)cyclopent-4-ene-1,3-dione
SMILESCOC=C1C(=O)C=CC1=O
InChIInChI=1S/C7H6O3/c1-10-4-5-6(8)2-3-7(5)9/h2-4H,1H3
InChIKeyASDNIRZULDMWLI-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.22
Rot. Bonds1

About 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione

2-(methoxymethylidene)cyclopent-4-ene-1,3-dione (PubChem CID 90881508) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(methoxymethylidene)cyclopent-4-ene-1,3-dione
PubChem CID90881508
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name2-(methoxymethylidene)cyclopent-4-ene-1,3-dione
SMILESCOC=C1C(=O)C=CC1=O
InChIInChI=1S/C7H6O3/c1-10-4-5-6(8)2-3-7(5)9/h2-4H,1H3
InChIKeyASDNIRZULDMWLI-UHFFFAOYSA-N
XLogP0.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(1-methoxyethylidene)-4-methyl-cyclopent-4-ene-1,3-dione
CID 11715224
2-(1-Methoxy-ethylidene)-cyclopent-4-ene-1,3-dione
CID 21953543
2,3-Dimethyl-4h-pyran-4-one
CID 5314245
2-Methylidenecyclopent-4-ene-1,3-dione
CID 20673964
3-Ethyl-2-methylpyran-4-one
CID 13348270
(2Z)-2-(1-methoxyethylidene)-4-methylcyclopent-4-ene-1,3-dione
CID 12616794
2-(Hydroxymethylidene)cyclopent-4-ene-1,3-dione
CID 22096055
2-(alpha-Methoxypropylidene)cyclopent-4-ene-1,3-dione
CID 23497615
2,3-Diethylpyran-4-one
CID 57234458
2-Methanidyl-3-methylpyran-4-one;yttrium
CID 58083649
2-(1-Methoxyethylidene)-4-methylcyclopent-4-ene-1,3-dione
CID 58700604
3-Acetyl-2-propylpyran-4-one
CID 88984371

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione (CID 90881508) is 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione is COC=C1C(=O)C=CC1=O.
What is the InChIKey of 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione?
The InChIKey is ASDNIRZULDMWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c1-10-4-5-6(8)2-3-7(5)9/h2-4H,1H3.
What are the key properties of 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione?
2-(methoxymethylidene)cyclopent-4-ene-1,3-dione has a molecular weight of 138.12 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethylidene)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 90881508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).